# systems

unique_id: 5bcb057c1b192dfc0c6230b57c8d4614
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.2704798532761288, "E_LUMO": -2.3708550753212876, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2997099126230296, "E_gap": 2.928854837301742, "KS_HOMO": -4.172321598420312, "E_HOMO": -5.29970991262303, "LQual1": 0.465601536566, "E_opt_LUMO": -4.029230059346901, "LQual2": 0.358212795068, "UsedE1": 1.27049180328, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.29979035639, "KS_gap": 0.6196522337911774, "DBScreen": 1, "KS_LUMO": -3.5526693646291343}


unique_id: 894d80f3a947ae9266339f9d216d22ea
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.451335387632298, "E_LUMO": -2.3125756073941375, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4843593129553483, "E_gap": 3.171783705561211, "KS_HOMO": -4.305439386551563, "E_HOMO": -5.484359312955348, "LQual1": 0.437983306496, "E_opt_LUMO": -4.03302392532305, "LQual2": 0.294932307197, "UsedE1": 1.45199063232, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.48502994012, "KS_gap": 0.7956052367533082, "DBScreen": 1, "KS_LUMO": -3.509834149798255}


unique_id: 2bd756404a610e213853cf53e68ce27f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.5756593211241352, "E_LUMO": -2.257953495306424, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2399457196299863, "E_gap": 3.9819922243235624, "KS_HOMO": -4.997382161192112, "E_HOMO": -6.239945719629986, "LQual1": 0.223033625494, "E_opt_LUMO": -4.664286398505851, "LQual2": 0.0996456681645, "UsedE1": 1.57560355781, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.23826714801, "KS_gap": 1.5396033690165312, "DBScreen": 1, "KS_LUMO": -3.457778792175581}


unique_id: 1425fbaba4bad23f27a68a8b399d6e3d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.4214742046974607, "E_LUMO": -2.5502206732443256, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7986183213284903, "E_gap": 3.2483976480841648, "KS_HOMO": -4.603649508340507, "E_HOMO": -5.79861832132849, "LQual1": 0.353749169382, "E_opt_LUMO": -4.37714411663103, "LQual2": 0.196559014277, "UsedE1": 1.42201834862, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.79970972424, "KS_gap": 0.849654710023124, "DBScreen": 1, "KS_LUMO": -3.7539947983173834}


unique_id: b3fd0941e1114c2753eda0b6afb4a2e2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1440555787328321, "E_LUMO": -2.5378833918942973, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.692733149031369, "E_gap": 3.1548497571370717, "KS_HOMO": -4.550182371155375, "E_HOMO": -5.692733149031369, "LQual1": 0.383949441779, "E_opt_LUMO": -4.548677570298537, "LQual2": 0.226963661955, "UsedE1": 1.14391143911, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69167803547, "KS_gap": 0.8321888512312783, "DBScreen": 1, "KS_LUMO": -3.717993519924097}


unique_id: b8139c103b31213c051d54f4b3fa546d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.6127841854417966, "E_LUMO": -2.232464385086814, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3487254895211436, "E_gap": 4.116261104434329, "KS_HOMO": -5.116172041509854, "E_HOMO": -6.348725489521144, "LQual1": 0.19295136728, "E_opt_LUMO": -4.735941304079347, "LQual2": 0.0821599370354, "UsedE1": 1.61248374512, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.34848484848, "KS_gap": 1.6767622779777196, "DBScreen": 1, "KS_LUMO": -3.4394097635321343}


unique_id: c2373c6205678449db77b449c5824ddc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.506230702780158, "E_LUMO": -2.16204766958208, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7895374040118668, "E_gap": 3.627489734429787, "KS_HOMO": -4.567150477186183, "E_HOMO": -5.789537404011867, "LQual1": 0.356572214652, "E_opt_LUMO": -4.283306701231709, "LQual2": 0.199277858673, "UsedE1": 1.50668286756, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.78932178932, "KS_gap": 1.1778264225130144, "DBScreen": 1, "KS_LUMO": -3.3893240546731684}


unique_id: 73bce9549ba467ef8b1ee78fbbaf2455
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1838125187778132, "E_LUMO": -2.507388255654064, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.698970408962282, "E_gap": 3.191582153308218, "KS_HOMO": -4.543478468425318, "E_HOMO": -5.698970408962282, "LQual1": 0.382134182088, "E_opt_LUMO": -4.515157890184469, "LQual2": 0.224966091068, "UsedE1": 1.18433619866, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69863013699, "KS_gap": 0.866857182824269, "DBScreen": 1, "KS_LUMO": -3.6766212856010494}


unique_id: f1c5ed134cd69fd0e787ed271d3902ad
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6356696106457775, "E_LUMO": -2.352321321972454, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4845736538076153, "E_gap": 4.132252331835161, "KS_HOMO": -5.231297583380647, "E_HOMO": -6.484573653807615, "LQual1": 0.158860409767, "E_opt_LUMO": -4.848904043161838, "LQual2": 0.063928503608, "UsedE1": 1.63588390501, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.48496993988, "KS_gap": 1.6126884992574313, "DBScreen": 1, "KS_LUMO": -3.618609084123216}


unique_id: a9dd7d1fa2a5edced0b96fee30b34b32
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.0437268026348647, "E_LUMO": -2.577651197241039, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.270621859826747, "E_gap": 2.692970662585708, "KS_HOMO": -4.111017316221923, "E_HOMO": -5.270621859826747, "LQual1": 0.4662100819, "E_opt_LUMO": -4.226895057191882, "LQual2": 0.36695245156, "UsedE1": 1.04377104377, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.27049180328, "KS_gap": 0.2010804035976057, "DBScreen": 1, "KS_LUMO": -3.909936912624317}


unique_id: f9987bfd9b32f5a5afd1386d272c52e9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.3501083854034732, "E_LUMO": -2.4799136510222297, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5231264210452764, "E_gap": 3.0432127700230467, "KS_HOMO": -4.569154357930017, "E_HOMO": -5.523126421045276, "LQual1": 0.430062959956, "E_opt_LUMO": -4.173018035641803, "LQual2": 0.282315523713, "UsedE1": 1.35076252723, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52334152334, "KS_gap": 0.9241997834924929, "DBScreen": 1, "KS_LUMO": -3.6449545744375245}


unique_id: 3c8667f03627ed87b7c031dc29b39c83
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.144171119968405, "E_LUMO": -2.565550769664469, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6887388293009735, "E_gap": 3.1231880596365045, "KS_HOMO": -4.530319861883008, "E_HOMO": -5.6887388293009735, "LQual1": 0.384641485046, "E_opt_LUMO": -4.5445677093325685, "LQual2": 0.227682943568, "UsedE1": 1.14391143911, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 0.805955848937832, "DBScreen": 1, "KS_LUMO": -3.724364012945176}


unique_id: b30a7c721338fc3c8eb2111ecb951eab
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.4350081908633001, "E_LUMO": -2.3012136811017854, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.795087012509839, "E_gap": 3.4938733314080537, "KS_HOMO": -4.53089520115911, "E_HOMO": -5.795087012509839, "LQual1": 0.355084600512, "E_opt_LUMO": -4.360078821646539, "LQual2": 0.197873757221, "UsedE1": 1.43518518519, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.79450072359, "KS_gap": 1.066263178194836, "DBScreen": 1, "KS_LUMO": -3.464632022964274}


unique_id: 5ababa292463fb4cfd40149d1acee8ce
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.0508707360186236, "E_LUMO": -2.4787801596935424, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.186249365118556, "E_gap": 2.7074692054250136, "KS_HOMO": -4.106686063895895, "E_HOMO": -5.186249365118556, "LQual1": 0.482309402549, "E_opt_LUMO": -4.135378629099932, "LQual2": 0.406462359406, "UsedE1": 1.05084745763, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.18660287081, "KS_gap": 0.3555989148201837, "DBScreen": 1, "KS_LUMO": -3.751087149075711}


unique_id: 12033fd80e1188c1f2da40385a97d5c4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.3068373733135559, "E_LUMO": -2.6214499465367, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8285584713306662, "E_gap": 3.2071085247939664, "KS_HOMO": -4.619148194094709, "E_HOMO": -5.828558471330666, "LQual1": 0.344964202248, "E_opt_LUMO": -4.52172109801711, "LQual2": 0.188617523487, "UsedE1": 1.30663856691, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.82890855457, "KS_gap": 0.6513343601238746, "DBScreen": 1, "KS_LUMO": -3.9678138339708346}


unique_id: 3e5593b6371f725cdfb96bd70eec376d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.0637002325028106, "E_LUMO": -2.5305435407960886, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5806024065484507, "E_gap": 3.050058865752362, "KS_HOMO": -4.527939934502836, "E_HOMO": -5.580602406548451, "LQual1": 0.413944906859, "E_opt_LUMO": -4.51690217404564, "LQual2": 0.262053832164, "UsedE1": 1.06346483705, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57961783439, "KS_gap": 0.8721993345431622, "DBScreen": 1, "KS_LUMO": -3.6557405999596737}


unique_id: bd656bfde8b1e42b5b3f094a2dde31e7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3553103087385807, "E_LUMO": -2.2717187759758417, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6745392470970728, "E_gap": 3.402820471121231, "KS_HOMO": -4.301613822288511, "E_HOMO": -5.674539247097073, "LQual1": 0.389457485457, "E_opt_LUMO": -4.319228938358492, "LQual2": 0.232732255423, "UsedE1": 1.35519125683, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67341430499, "KS_gap": 0.8590394987185093, "DBScreen": 1, "KS_LUMO": -3.4425743235700015}


unique_id: 3c9d128e29ada601ba293a3b73b7381d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.2738905816115675, "E_LUMO": -2.413250552246609, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3408392824908333, "E_gap": 2.9275887302442243, "KS_HOMO": -4.270015400429879, "E_HOMO": -5.340839282490833, "LQual1": 0.469381789972, "E_opt_LUMO": -4.066948700879266, "LQual2": 0.350143673971, "UsedE1": 1.27440904419, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.34054054054, "KS_gap": 0.7062352583077671, "DBScreen": 1, "KS_LUMO": -3.5637801421221122}


unique_id: 747bc1b38b18a4d9279c8c5c69166724
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.5395796692023396, "E_LUMO": -2.1991755404336573, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0147367597458015, "E_gap": 3.815561219312144, "KS_HOMO": -4.591854858398018, "E_HOMO": -6.0147367597458015, "LQual1": 0.286879725649, "E_opt_LUMO": -4.475157090543462, "LQual2": 0.142283089737, "UsedE1": 1.54037267081, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0162601626, "KS_gap": 1.1751362793297178, "DBScreen": 1, "KS_LUMO": -3.4167185790683003}


unique_id: 17ccb908cc1742184da5ace21e9ad415
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6471201564127114, "E_LUMO": -2.1974889370954998, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3077244237758805, "E_gap": 4.110235486680381, "KS_HOMO": -5.168147512520908, "E_HOMO": -6.3077244237758805, "LQual1": 0.203629708704, "E_opt_LUMO": -4.660604267363169, "LQual2": 0.0881848012693, "UsedE1": 1.64674634794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30912476723, "KS_gap": 1.7715172593149497, "DBScreen": 1, "KS_LUMO": -3.396630253205958}


unique_id: dbc6d82ac94dc93e63996446076e792d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3542413348696982, "E_LUMO": -2.25995931770035, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.590321749204918, "E_gap": 3.330362431504568, "KS_HOMO": -4.289223435137992, "E_HOMO": -5.590321749204918, "LQual1": 0.410776825236, "E_opt_LUMO": -4.23608041433522, "LQual2": 0.258391873939, "UsedE1": 1.35371179039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58974358974, "KS_gap": 0.8781246535988174, "DBScreen": 1, "KS_LUMO": -3.4110987815391747}


unique_id: 5cf0f258b29d714df05f7dde7f82a03b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.4776549784879762, "E_LUMO": -2.2961394833964732, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1958661600365303, "E_gap": 3.899726676640057, "KS_HOMO": -5.039043136129482, "E_HOMO": -6.19586616003653, "LQual1": 0.235213627741, "E_opt_LUMO": -4.718211181548554, "LQual2": 0.10717395135, "UsedE1": 1.47794994041, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.19469026549, "KS_gap": 1.566707032290228, "DBScreen": 1, "KS_LUMO": -3.4723361038392544}


unique_id: 572d3857b5f04297a3de3d07d45bf2d2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 0.9736755096218985, "E_LUMO": -2.4328663695559953, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.0778981105856928, "E_gap": 2.6450317410296975, "KS_HOMO": -4.054358902699789, "E_HOMO": -5.077898110585693, "LQual1": 0.480821144235, "E_opt_LUMO": -4.104222600963794, "LQual2": 0.445922835379, "UsedE1": 0.973312401884, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.07826086957, "KS_gap": 0.393968500666928, "DBScreen": 1, "KS_LUMO": -3.6603904020328613}


unique_id: 4d406e7d1df6f2058073f738dfc7b67c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.534799912391236, "E_LUMO": -2.4509371870362884, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2607209635787058, "E_gap": 3.8097837765424174, "KS_HOMO": -4.737606612786367, "E_HOMO": -6.260720963578706, "LQual1": 0.216170142379, "E_opt_LUMO": -4.72592105118747, "LQual2": 0.0955332564709, "UsedE1": 1.53465346535, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.26277372263, "KS_gap": 1.0849833022554751, "DBScreen": 1, "KS_LUMO": -3.652623310530892}


unique_id: 9b19cca770af53529bc98e66b0dc4632
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6159148655561921, "E_LUMO": -2.2121876163571415, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.178846299582233, "E_gap": 3.9666586832250914, "KS_HOMO": -5.03785081547886, "E_HOMO": -6.178846299582233, "LQual1": 0.239526930534, "E_opt_LUMO": -4.562931434026041, "LQual2": 0.109911954414, "UsedE1": 1.61668839635, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.17926186292, "KS_gap": 1.6141347475996253, "DBScreen": 1, "KS_LUMO": -3.423716067879235}


unique_id: a17b4d427c3f291ed907211911346fdf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.0413414052070493, "E_LUMO": -2.6118203433869667, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.77240956991659, "E_gap": 3.1605892265296234, "KS_HOMO": -4.59907955908133, "E_HOMO": -5.77240956991659, "LQual1": 0.361970916434, "E_opt_LUMO": -4.731068164709541, "LQual2": 0.204338420568, "UsedE1": 1.04114189757, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77142857143, "KS_gap": 0.6765860943061579, "DBScreen": 1, "KS_LUMO": -3.9224934647751724}


unique_id: bda978fba94a4b883d9f9b03d0f43d28
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.5307866118297397, "E_LUMO": -2.3794277296738073, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7427858534254028, "E_gap": 3.3633581237515955, "KS_HOMO": -4.536936049109376, "E_HOMO": -5.742785853425403, "LQual1": 0.371342255483, "E_opt_LUMO": -4.211999241595663, "LQual2": 0.213222327342, "UsedE1": 1.53086419753, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74157303371, "KS_gap": 0.9862650833440672, "DBScreen": 1, "KS_LUMO": -3.550670965765309}


unique_id: 342f5eb95aa01ffb9787a3fbff918ed6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5891619648400592, "E_LUMO": -2.2130773535225217, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.99336225973002, "E_gap": 3.7802849062074984, "KS_HOMO": -5.016851308727074, "E_HOMO": -5.99336225973002, "LQual1": 0.293779989749, "E_opt_LUMO": -4.404200294889961, "LQual2": 0.147363833568, "UsedE1": 1.58974358974, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.99356913183, "KS_gap": 1.6238430228006164, "DBScreen": 1, "KS_LUMO": -3.3930082859264576}


unique_id: e805226d60adc71887991086d3024799
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3678386053807117, "E_LUMO": -2.3482959991779353, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8108555667529345, "E_gap": 3.462559567574999, "KS_HOMO": -4.512113836375338, "E_HOMO": -5.8108555667529345, "LQual1": 0.351117928648, "E_opt_LUMO": -4.443016961372223, "LQual2": 0.193964339616, "UsedE1": 1.36714443219, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8102189781, "KS_gap": 0.9920967691192981, "DBScreen": 1, "KS_LUMO": -3.52001706725604}


unique_id: c56fe85c578185aaaef2bf3e64763258
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1068900530083283, "E_LUMO": -2.5849276768011578, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5321176925090185, "E_gap": 2.9471900157078608, "KS_HOMO": -4.5629315952564, "E_HOMO": -5.5321176925090185, "LQual1": 0.427581675135, "E_opt_LUMO": -4.42522763950069, "LQual2": 0.278962560632, "UsedE1": 1.10714285714, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.53275648949, "KS_gap": 0.8461544832737604, "DBScreen": 1, "KS_LUMO": -3.716777111982639}


unique_id: fb413841b8ecec2138cd5cbec20327b1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1476144576448633, "E_LUMO": -2.4997066850311285, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6548143886731168, "E_gap": 3.1551077036419883, "KS_HOMO": -4.51827243407706, "E_HOMO": -5.654814388673117, "LQual1": 0.395160790753, "E_opt_LUMO": -4.507199931028254, "LQual2": 0.238689864737, "UsedE1": 1.14708603145, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65554072096, "KS_gap": 0.8334558313555682, "DBScreen": 1, "KS_LUMO": -3.684816602721492}


unique_id: d4cdbd2e9c15199c6fbfcbd4707531e5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5811910694859534, "E_LUMO": -2.1535966203614407, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9698836146400254, "E_gap": 3.8162869942785846, "KS_HOMO": -4.611188506620566, "E_HOMO": -5.969883614640025, "LQual1": 0.300311600038, "E_opt_LUMO": -4.388692545154072, "LQual2": 0.152335480987, "UsedE1": 1.58163265306, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.97138314785, "KS_gap": 1.2604333404588544, "DBScreen": 1, "KS_LUMO": -3.350755166161712}


unique_id: 1db61d54231615b135ea6502c4863819
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.4530725945669474, "E_LUMO": -2.250112909616405, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.717412089912159, "E_gap": 3.467299180295754, "KS_HOMO": -4.49282988093735, "E_HOMO": -5.717412089912159, "LQual1": 0.377645587706, "E_opt_LUMO": -4.264339495345212, "LQual2": 0.219887188971, "UsedE1": 1.45369284877, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71745152355, "KS_gap": 1.063572445443529, "DBScreen": 1, "KS_LUMO": -3.4292574354938212}


unique_id: b364a8ec604749b2251aa48fa38e9992
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5926449834222467, "E_LUMO": -2.337060134320609, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.174750250418356, "E_gap": 3.837690116097747, "KS_HOMO": -5.104595075383221, "E_HOMO": -6.174750250418356, "LQual1": 0.240586558989, "E_opt_LUMO": -4.582105266996109, "LQual2": 0.110592208568, "UsedE1": 1.5917843389, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.17543859649, "KS_gap": 1.53687807579673, "DBScreen": 1, "KS_LUMO": -3.5677169995864912}


unique_id: 9002e4b3b43d0d11bb8c1270c4c5a1f7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.2235132960305464, "E_LUMO": -2.420373965464819, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2929547660179423, "E_gap": 2.8725808005531235, "KS_HOMO": -4.140249197732354, "E_HOMO": -5.292954766017942, "LQual1": 0.464969439321, "E_opt_LUMO": -4.069441469987396, "LQual2": 0.359601364765, "UsedE1": 1.22408687068, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.29301355579, "KS_gap": 0.5300242269857853, "DBScreen": 1, "KS_LUMO": -3.6102249707465686}


unique_id: 310224e653c8272152ff70d6a418e288
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3984937190205073, "E_LUMO": -2.5393096997958082, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.054548773388774, "E_gap": 3.5152390735929657, "KS_HOMO": -4.68561001383075, "E_HOMO": -6.054548773388774, "LQual1": 0.275760419245, "E_opt_LUMO": -4.656055054368267, "LQual2": 0.134322010664, "UsedE1": 1.39797068771, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.05298013245, "KS_gap": 0.9660545675322143, "DBScreen": 1, "KS_LUMO": -3.719555446298536}


unique_id: 6bce88017e9c908518fcfe054ef1ba16
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.2581904699408142, "E_LUMO": -2.3269801051011427, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3377048518963193, "E_gap": 3.0107247467951765, "KS_HOMO": -4.303743627160812, "E_HOMO": -5.337704851896319, "LQual1": 0.469820144233, "E_opt_LUMO": -4.079514381955505, "LQual2": 0.351228446535, "UsedE1": 1.25760649087, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.33764832794, "KS_gap": 0.6889878833342644, "DBScreen": 1, "KS_LUMO": -3.6147557438265476}


unique_id: 2f9b46698c59bb8b114468084b3d3b20
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.4272632317646412, "E_LUMO": -2.349972158565265, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.702658905692715, "E_gap": 3.35268674712745, "KS_HOMO": -4.522922698681925, "E_HOMO": -5.702658905692715, "LQual1": 0.381050163494, "E_opt_LUMO": -4.275395673928074, "LQual2": 0.223713321793, "UsedE1": 1.42692750288, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.7032967033, "KS_gap": 0.983992189134383, "DBScreen": 1, "KS_LUMO": -3.538930509547542}


unique_id: 3ec50a29f3368d3a8c38433cc5da68fa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1711650871990287, "E_LUMO": -2.556120471294662, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.527010214800157, "E_gap": 2.970889743505495, "KS_HOMO": -4.545384290628382, "E_HOMO": -5.527010214800157, "LQual1": 0.429146093453, "E_opt_LUMO": -4.355845127601128, "LQual2": 0.2810214741, "UsedE1": 1.17091595845, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52709359606, "KS_gap": 0.8228212842479614, "DBScreen": 1, "KS_LUMO": -3.7225630063804207}


unique_id: 29ac04ef48c2d6dfc33c1af70e44e597
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.0595547882506935, "E_LUMO": -2.442104821149087, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.17060974703179, "E_gap": 2.728504925882703, "KS_HOMO": -4.109713160745083, "E_HOMO": -5.17060974703179, "LQual1": 0.484974692294, "E_opt_LUMO": -4.1110549587810965, "LQual2": 0.414184031564, "UsedE1": 1.05982905983, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.17091595845, "KS_gap": 0.3492510045888566, "DBScreen": 1, "KS_LUMO": -3.7604621561562266}


unique_id: 3d9f1ef45e353f0c0b7592e294d7f837
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3900217094721938, "E_LUMO": -2.2775031142472244, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7434907368843824, "E_gap": 3.465987622637158, "KS_HOMO": -4.45761299195478, "E_HOMO": -5.743490736884382, "LQual1": 0.370552317938, "E_opt_LUMO": -4.3534690274121886, "LQual2": 0.212469917785, "UsedE1": 1.39013452915, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74402250352, "KS_gap": 1.0023528421886843, "DBScreen": 1, "KS_LUMO": -3.4552601497660955}


unique_id: 47fd6f66f849d32df59ec1d58ae90c00
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1247433990213267, "E_LUMO": -2.468348496343083, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2482326461165485, "E_gap": 2.7798841497734657, "KS_HOMO": -4.100017986083147, "E_HOMO": -5.2482326461165485, "LQual1": 0.469992553337, "E_opt_LUMO": -4.123489247095222, "LQual2": 0.376373068923, "UsedE1": 1.12522686025, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.24874118832, "KS_gap": 0.44994808506709294, "DBScreen": 1, "KS_LUMO": -3.650069901016054}


unique_id: 62c21e28df3e2b70b5a72fb93f420160
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.344995759331482, "E_LUMO": -2.594189923115323, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.103925552408441, "E_gap": 3.509735629293118, "KS_HOMO": -4.698406405151684, "E_HOMO": -6.103925552408441, "LQual1": 0.260794817188, "E_opt_LUMO": -4.758929793076959, "LQual2": 0.123877538164, "UsedE1": 1.34490238612, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.10526315789, "KS_gap": 0.9127943545217176, "DBScreen": 1, "KS_LUMO": -3.7856120506299664}


unique_id: ed9c24971405d038bec8ca7060f7f2db
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6526128590201097, "E_LUMO": -2.4578669502723187, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5842172325475303, "E_gap": 4.126350282275212, "KS_HOMO": -5.286106740815073, "E_HOMO": -6.58421723254753, "LQual1": 0.135132202758, "E_opt_LUMO": -4.931604373527421, "LQual2": 0.0523092397774, "UsedE1": 1.65333333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.58333333333, "KS_gap": 1.5715804471989094, "DBScreen": 1, "KS_LUMO": -3.714526293616163}


unique_id: f155700a33f0ec4d853b483ac98f5602
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.494597516087424, "E_LUMO": -2.2410028258924513, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9812885091332646, "E_gap": 3.7402856832408133, "KS_HOMO": -4.992143395579572, "E_HOMO": -5.981288509133265, "LQual1": 0.297529653073, "E_opt_LUMO": -4.4866909930458405, "LQual2": 0.150204486148, "UsedE1": 1.49397590361, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.98083067093, "KS_gap": 1.5568340683546653, "DBScreen": 1, "KS_LUMO": -3.435309327224907}


unique_id: 81e082ba74947d7e1ea384a1a1eeabf0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3231451748016525, "E_LUMO": -2.4971124681205765, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8112327313624519, "E_gap": 3.3141202632418754, "KS_HOMO": -4.4236673671730316, "E_HOMO": -5.811232731362452, "LQual1": 0.351117928648, "E_opt_LUMO": -4.488087556560799, "LQual2": 0.193964339616, "UsedE1": 1.32337246531, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8102189781, "KS_gap": 0.7681725454097776, "DBScreen": 1, "KS_LUMO": -3.655494821763254}


unique_id: eb32ca616bff6446d185c003e6ae9a73
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6092459342950178, "E_LUMO": -2.187468547778167, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.063246808415215, "E_gap": 3.8757782606370483, "KS_HOMO": -5.008694680421769, "E_HOMO": -6.063246808415215, "LQual1": 0.2727485339, "E_opt_LUMO": -4.454000874120197, "LQual2": 0.132195055543, "UsedE1": 1.60830090791, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.06322795341, "KS_gap": 1.6563736188656764, "DBScreen": 1, "KS_LUMO": -3.3523210615560926}


unique_id: 42e6397f7e04ec8a682838cf1cd28401
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6447630994038036, "E_LUMO": -2.14878536257379, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.47345181599826, "E_gap": 4.32466645342447, "KS_HOMO": -5.233510645641872, "E_HOMO": -6.47345181599826, "LQual1": 0.161289407233, "E_opt_LUMO": -4.828688716594456, "LQual2": 0.0651661234064, "UsedE1": 1.64456233422, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.4750499002, "KS_gap": 1.812185964946468, "DBScreen": 1, "KS_LUMO": -3.4213246806954043}


unique_id: 7cb336608570e361b5d1e84babd8603e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.4500721333631645, "E_LUMO": -2.2833569886670375, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8599031422243115, "E_gap": 3.576546153557274, "KS_HOMO": -4.523259134795385, "E_HOMO": -5.8599031422243115, "LQual1": 0.335005456708, "E_opt_LUMO": -4.409831008861147, "LQual2": 0.180200515826, "UsedE1": 1.45029239766, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85907046477, "KS_gap": 1.0748086105008134, "DBScreen": 1, "KS_LUMO": -3.4484505242945716}


unique_id: 3c46cc0714c75b03bc9e1fedc8955a5e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6368870155727109, "E_LUMO": -2.609877517117525, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.678695101665653, "E_gap": 4.068817584548128, "KS_HOMO": -5.344705340598947, "E_HOMO": -6.678695101665653, "LQual1": 0.112967884393, "E_opt_LUMO": -5.041808086092942, "LQual2": 0.0421807503822, "UsedE1": 1.63588390501, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.67818574514, "KS_gap": 1.441167640517853, "DBScreen": 1, "KS_LUMO": -3.9035377000810936}


unique_id: e7fdc27174be0e315e8a37fe71dc16bb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.554845045442221, "E_LUMO": -2.0961532742367126, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7425780679766376, "E_gap": 3.646424793739925, "KS_HOMO": -4.571326569682268, "E_HOMO": -5.742578067976638, "LQual1": 0.371342255483, "E_opt_LUMO": -4.187733022534417, "LQual2": 0.213222327342, "UsedE1": 1.55388471178, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74157303371, "KS_gap": 1.305531687914263, "DBScreen": 1, "KS_LUMO": -3.2657948817680045}


unique_id: b6605ce00091a9c45c63f23e028b83e2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.379824884495406, "E_LUMO": -2.4823197935214694, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7388224906686673, "E_gap": 3.256502697147198, "KS_HOMO": -4.562639512046855, "E_HOMO": -5.738822490668667, "LQual1": 0.372119972236, "E_opt_LUMO": -4.358997606173261, "LQual2": 0.213968984035, "UsedE1": 1.37931034483, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73913043478, "KS_gap": 0.8665785620278221, "DBScreen": 1, "KS_LUMO": -3.6960609500190325}


unique_id: 5b8d2e1d2c3770dd7c0b41ddd9f0cae0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6387793609984556, "E_LUMO": -2.299755019734789, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.606863106290575, "E_gap": 4.307108086555786, "KS_HOMO": -5.408802679616317, "E_HOMO": -6.606863106290575, "LQual1": 0.129863214966, "E_opt_LUMO": -4.96808374529212, "LQual2": 0.0498507180032, "UsedE1": 1.63804491413, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.60504201681, "KS_gap": 1.798063673040268, "DBScreen": 1, "KS_LUMO": -3.6107390065760487}


unique_id: 4cb03f24009e5d17b57812a3fe420d75
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3713269574271862, "E_LUMO": -2.3091288037935556, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8784081740105876, "E_gap": 3.569279370217032, "KS_HOMO": -4.49572044665052, "E_HOMO": -5.878408174010588, "LQual1": 0.328703630339, "E_opt_LUMO": -4.507081216583401, "LQual2": 0.174955158084, "UsedE1": 1.37168141593, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87878787879, "KS_gap": 1.0209760467962496, "DBScreen": 1, "KS_LUMO": -3.47474439985427}


unique_id: 8d6b5007178dc90da27fd4e927b6f711
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5097435256207064, "E_LUMO": -2.1860046745302952, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.249060340224787, "E_gap": 4.063055665694492, "KS_HOMO": -5.107490193897568, "E_HOMO": -6.249060340224787, "LQual1": 0.219594097503, "E_opt_LUMO": -4.739316814604081, "LQual2": 0.0975776997774, "UsedE1": 1.51035322777, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.25045372051, "KS_gap": 1.646186192688083, "DBScreen": 1, "KS_LUMO": -3.4613040012094847}


unique_id: 1cbbb02c76b59546e52323d918689ca5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5403714021548467, "E_LUMO": -2.10033278506819, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6835486445138486, "E_gap": 3.5832158594456587, "KS_HOMO": -4.569812516304679, "E_HOMO": -5.683548644513849, "LQual1": 0.386711824252, "E_opt_LUMO": -4.143177242359002, "LQual2": 0.229844043931, "UsedE1": 1.54037267081, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.68249660787, "KS_gap": 1.3062313951585471, "DBScreen": 1, "KS_LUMO": -3.2635811211461316}


unique_id: 474f1bf093651c5dbe6f8462b55f0063
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5236212552219968, "E_LUMO": -2.475615236555086, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.341417521771632, "E_gap": 3.865802285216546, "KS_HOMO": -5.271780398336032, "E_HOMO": -6.341417521771632, "LQual1": 0.195364569102, "E_opt_LUMO": -4.817796266549635, "LQual2": 0.0835025980838, "UsedE1": 1.52334152334, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.33962264151, "KS_gap": 1.525141971647224, "DBScreen": 1, "KS_LUMO": -3.746638426688808}


unique_id: 862a87999f132acb971cdac98ec082c5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6555158034378792, "E_LUMO": -2.441756099665781, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.515088417512743, "E_gap": 4.073332317846962, "KS_HOMO": -5.282133843002642, "E_HOMO": -6.515088417512743, "LQual1": 0.151251924491, "E_opt_LUMO": -4.859572614074864, "LQual2": 0.0601348377209, "UsedE1": 1.65554072096, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.51521298174, "KS_gap": 1.6062229642273702, "DBScreen": 1, "KS_LUMO": -3.6759108787752717}


unique_id: 15c220f334d873f241ec38a7026c5889
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6115747452079177, "E_LUMO": -2.4559673669730273, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.355437807195699, "E_gap": 3.8994704402226716, "KS_HOMO": -5.184258410186668, "E_HOMO": -6.355437807195699, "LQual1": 0.190802952327, "E_opt_LUMO": -4.743863061987781, "LQual2": 0.0809373813903, "UsedE1": 1.61248374512, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.35741444867, "KS_gap": 1.4838263136147058, "DBScreen": 1, "KS_LUMO": -3.7004320965719626}


unique_id: 849c33f204f2edd3aa0e00c71778f714
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6110534897325124, "E_LUMO": -2.1682191542128066, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2732894466413427, "E_gap": 4.105070292428536, "KS_HOMO": -5.031947816651154, "E_HOMO": -6.273289446641343, "LQual1": 0.21274513775, "E_opt_LUMO": -4.66223595690883, "LQual2": 0.0935049194145, "UsedE1": 1.61038961039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.2752293578, "KS_gap": 1.6114289616195276, "DBScreen": 1, "KS_LUMO": -3.420518855031627}


unique_id: 16e4d52048f1fdff8ec4cdfe151488a5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3520994717464418, "E_LUMO": -2.2035761668481655, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4734158277428833, "E_gap": 3.269839660894718, "KS_HOMO": -4.1639346622467, "E_HOMO": -5.473415827742883, "LQual1": 0.441320862677, "E_opt_LUMO": -4.121316355996441, "LQual2": 0.299671101914, "UsedE1": 1.35223555071, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.47268408551, "KS_gap": 0.7939494229036757, "DBScreen": 1, "KS_LUMO": -3.3699852393430247}


unique_id: 10fc2bbb17ec834944ef18ee0e9aef85
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6436109976998523, "E_LUMO": -2.161691024123911, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2297984517445, "E_gap": 4.068107427620589, "KS_HOMO": -5.1284536363839175, "E_HOMO": -6.2297984517445, "LQual1": 0.225334887813, "E_opt_LUMO": -4.586187454044648, "LQual2": 0.101037256148, "UsedE1": 1.64456233422, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.23021582734, "KS_gap": 1.8008792534339206, "DBScreen": 1, "KS_LUMO": -3.327574382949997}


unique_id: edbd0495311c91576d39f521fdf8d953
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3222194604875313, "E_LUMO": -2.389290061393581, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6138781495224066, "E_gap": 3.224588088128826, "KS_HOMO": -4.478471085897194, "E_HOMO": -5.613878149522407, "LQual1": 0.403079909224, "E_opt_LUMO": -4.291658689034875, "LQual2": 0.249649492164, "UsedE1": 1.32196162047, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.61458333333, "KS_gap": 0.9144919249628445, "DBScreen": 1, "KS_LUMO": -3.5639791609343496}


unique_id: c3895a3fb50e2d8c529bbedb63e6aa67
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5194426981444167, "E_LUMO": -2.229873216859687, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.810738889377717, "E_gap": 3.58086567251803, "KS_HOMO": -4.636222055486301, "E_HOMO": -5.810738889377717, "LQual1": 0.351117928648, "E_opt_LUMO": -4.2912961912333, "LQual2": 0.193964339616, "UsedE1": 1.51960784314, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8102189781, "KS_gap": 1.1892542296541122, "DBScreen": 1, "KS_LUMO": -3.4469678258321887}


unique_id: 1ae3797f3c2cca13052d3de58179b8fa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.4145956722577466, "E_LUMO": -2.3514734432375235, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6511846205969505, "E_gap": 3.299711177359427, "KS_HOMO": -4.524372339004615, "E_HOMO": -5.6511846205969505, "LQual1": 0.396571393108, "E_opt_LUMO": -4.236588948339204, "LQual2": 0.240181545342, "UsedE1": 1.41391106043, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65113182423, "KS_gap": 0.9955098906181514, "DBScreen": 1, "KS_LUMO": -3.5288624483864637}


unique_id: 3eb3c397e995a1de9c1b45475083bedf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.450846225528494, "E_LUMO": -2.132535651435205, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6785486753246914, "E_gap": 3.5460130238894862, "KS_HOMO": -4.550290287315507, "E_HOMO": -5.678548675324691, "LQual1": 0.388086053551, "E_opt_LUMO": -4.2277024497961975, "LQual2": 0.231286769011, "UsedE1": 1.45029239766, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67794316644, "KS_gap": 1.2454095001022267, "DBScreen": 1, "KS_LUMO": -3.30488078721328}


unique_id: 3bbd8c9f247173d3403f051ebeae134d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3718965399330045, "E_LUMO": -2.2478976880993287, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6323168148830973, "E_gap": 3.3844191267837687, "KS_HOMO": -4.269491036656706, "E_HOMO": -5.632316814883097, "LQual1": 0.402366100558, "E_opt_LUMO": -4.260420274950093, "LQual2": 0.246611480987, "UsedE1": 1.37168141593, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63157894737, "KS_gap": 0.8644583319192924, "DBScreen": 1, "KS_LUMO": -3.405032704737413}


unique_id: 91d0c325ebe7d59397615b3e46b4a4cf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4934235387378294, "E_LUMO": -2.184908420021884, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0481044954790377, "E_gap": 3.8631960754571537, "KS_HOMO": -5.001287714542705, "E_HOMO": -6.048104495479038, "LQual1": 0.276794183759, "E_opt_LUMO": -4.554680956741208, "LQual2": 0.13504877514, "UsedE1": 1.49397590361, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.04958677686, "KS_gap": 1.584701867257412, "DBScreen": 1, "KS_LUMO": -3.4165858472852926}


unique_id: 63505bfb00d2729069450b95ed3a5761
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.20720506619125, "E_LUMO": -2.4230199393892917, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6450718365226749, "E_gap": 3.222051897133383, "KS_HOMO": -4.500184550358585, "E_HOMO": -5.645071836522675, "LQual1": 0.398681081331, "E_opt_LUMO": -4.437866770331425, "LQual2": 0.24242381881, "UsedE1": 1.20740019474, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64456233422, "KS_gap": 0.9201466491598018, "DBScreen": 1, "KS_LUMO": -3.5800379011987835}


unique_id: 703359c832522007b9d84315d1ec1be3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.1726399245184211, "E_LUMO": -2.557784966132658, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7285557314113476, "E_gap": 3.1707707652786894, "KS_HOMO": -4.577556320720239, "E_HOMO": -5.7285557314113476, "LQual1": 0.375062299796, "E_opt_LUMO": -4.555915806892926, "LQual2": 0.216870700769, "UsedE1": 1.17313150426, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72942817294, "KS_gap": 0.8496072272216866, "DBScreen": 1, "KS_LUMO": -3.7279490934985526}


unique_id: a4d124d89094cf83380a0a3f3fc00f04
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6298578704905822, "E_LUMO": -2.3145989714221287, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3840469124266974, "E_gap": 4.069447941004569, "KS_HOMO": -5.206621947608927, "E_HOMO": -6.384046912426697, "LQual1": 0.183670797738, "E_opt_LUMO": -4.754189041936115, "LQual2": 0.0770232377612, "UsedE1": 1.62943495401, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.38461538462, "KS_gap": 1.6582124847264015, "DBScreen": 1, "KS_LUMO": -3.548409462882525}


unique_id: 43c2b9cb29332225c5533456531099a2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5810888855895655, "E_LUMO": -2.094443063278959, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.04424343344715, "E_gap": 3.949800370168191, "KS_HOMO": -4.605428706473587, "E_HOMO": -6.04424343344715, "LQual1": 0.278849780847, "E_opt_LUMO": -4.4631545478575845, "LQual2": 0.136501465302, "UsedE1": 1.58163265306, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.04283360791, "KS_gap": 1.2681552362218578, "DBScreen": 1, "KS_LUMO": -3.3372734702517293}


unique_id: f28bb4e5b716021145f3a3b161e1e323
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6065414768452229, "E_LUMO": -2.1573202570526746, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.167296398549979, "E_gap": 4.0099761414973045, "KS_HOMO": -5.023811812993952, "E_HOMO": -6.167296398549979, "LQual1": 0.242670851615, "E_opt_LUMO": -4.560754921704756, "LQual2": 0.111941715423, "UsedE1": 1.60621761658, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16783216783, "KS_gap": 1.6414150280793605, "DBScreen": 1, "KS_LUMO": -3.382396784914592}


unique_id: 41623cbca1f24bcad9e72baef1ddf2ab
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4882146839050847, "E_LUMO": -2.24889630289033, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8188360307832454, "E_gap": 3.5699397278929155, "KS_HOMO": -4.5514675571637095, "E_HOMO": -5.818836030783245, "LQual1": 0.34851000502, "E_opt_LUMO": -4.330621346878161, "LQual2": 0.191680502761, "UsedE1": 1.48859543818, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.81818181818, "KS_gap": 1.1084105432625386, "DBScreen": 1, "KS_LUMO": -3.443057013901171}


unique_id: c370d426db01a7002e3f1b12868ef984
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5595924700335217, "E_LUMO": -2.0852218045369, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7186274280195448, "E_gap": 3.633405623482645, "KS_HOMO": -4.557582469378363, "E_HOMO": -5.718627428019545, "LQual1": 0.377645587706, "E_opt_LUMO": -4.159034957986023, "LQual2": 0.219887188971, "UsedE1": 1.55974842767, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71745152355, "KS_gap": 1.3233912597944997, "DBScreen": 1, "KS_LUMO": -3.234191209583863}


unique_id: 1bcd5700cfa962b17cb1cc211c2a237a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5095700820201046, "E_LUMO": -2.2220191586926603, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.091796877390152, "E_gap": 3.8697777186974918, "KS_HOMO": -5.049595618111497, "E_HOMO": -6.091796877390152, "LQual1": 0.264662261845, "E_opt_LUMO": -4.5822267953700475, "LQual2": 0.126568323608, "UsedE1": 1.51035322777, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0910623946, "KS_gap": 1.6389615927829522, "DBScreen": 1, "KS_LUMO": -3.410634025328545}


unique_id: d3dff9ab316053bb6bc29c00dd2bd7dc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.2031367134765105, "E_LUMO": -2.3946318673730502, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.227522039963219, "E_gap": 2.8328901725901687, "KS_HOMO": -4.1014843992269325, "E_HOMO": -5.227522039963219, "LQual1": 0.474410160905, "E_opt_LUMO": -4.024385326486708, "LQual2": 0.386414727834, "UsedE1": 1.20271580989, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.22772277228, "KS_gap": 0.5218699708706347, "DBScreen": 1, "KS_LUMO": -3.579614428356298}


unique_id: ddf42274d4dda74ba4e4f53fbded7db0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.531057638960874, "E_LUMO": -2.041043033373967, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5360993380053287, "E_gap": 3.495056304631362, "KS_HOMO": -4.521423205716244, "E_HOMO": -5.536099338005329, "LQual1": 0.42648625915, "E_opt_LUMO": -4.005041699044455, "LQual2": 0.277560008979, "UsedE1": 1.53086419753, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.5365551425, "KS_gap": 1.3362884694973474, "DBScreen": 1, "KS_LUMO": -3.185134736218896}


unique_id: f72bfb0a2a32c5a605178dd1c592a6f6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.1450170414949525, "E_LUMO": -2.57814778703721, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5069196820113575, "E_gap": 2.9287718949741475, "KS_HOMO": -4.586272972490853, "E_HOMO": -5.5069196820113575, "LQual1": 0.433223137812, "E_opt_LUMO": -4.361902640516405, "LQual2": 0.287534389048, "UsedE1": 1.14496768236, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.50668286756, "KS_gap": 0.7279099995385128, "DBScreen": 1, "KS_LUMO": -3.8583629729523405}


unique_id: e6d2d2f52fc2e27b998d3e054eebaaa7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.609861364883841, "E_LUMO": -2.1802520578991107, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1262052442607455, "E_gap": 3.945953186361635, "KS_HOMO": -5.006788485520976, "E_HOMO": -6.1262052442607455, "LQual1": 0.254420633403, "E_opt_LUMO": -4.516343879376905, "LQual2": 0.119618733285, "UsedE1": 1.61038961039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.1269296741, "KS_gap": 1.647240805351776, "DBScreen": 1, "KS_LUMO": -3.3595476801691997}


unique_id: b831a39294f707c81d0fc09b57794a0f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5822178279084937, "E_LUMO": -2.1649674203295035, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.056698992022234, "E_gap": 3.8917315716927305, "KS_HOMO": -5.0151751584336335, "E_HOMO": -6.056698992022234, "LQual1": 0.274737246143, "E_opt_LUMO": -4.47448116411374, "LQual2": 0.133602064052, "UsedE1": 1.58163265306, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.05638474295, "KS_gap": 1.6322848228661386, "DBScreen": 1, "KS_LUMO": -3.382890335567495}


unique_id: ed054eafeebb5d54a014946ed341ff34
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.0647997389817192, "E_LUMO": -2.4916333923428056, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3344665896064498, "E_gap": 2.8428331972636443, "KS_HOMO": -4.2207258431690695, "E_HOMO": -5.33446658960645, "LQual1": 0.4700662334, "E_opt_LUMO": -4.269666850624731, "LQual2": 0.352170589378, "UsedE1": 1.0643776824, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.33476856835, "KS_gap": 0.6339172704262923, "DBScreen": 1, "KS_LUMO": -3.586808572742777}


unique_id: e11a89eb8c5f1c5818255c7a8e5f6c9d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4061427288248751, "E_LUMO": -2.2001211224524013, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5998152936928136, "E_gap": 3.3996941712404123, "KS_HOMO": -4.316038289204705, "E_HOMO": -5.599815293692814, "LQual1": 0.407537439786, "E_opt_LUMO": -4.1936725648679385, "LQual2": 0.254710899866, "UsedE1": 1.40589569161, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6, "KS_gap": 0.9603373103737645, "DBScreen": 1, "KS_LUMO": -3.355700978830941}


unique_id: c14ae926bd5e3e530983b97c250b9ed7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5618554186855818, "E_LUMO": -2.3900441494180313, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.120487467613316, "E_gap": 3.7304433181952845, "KS_HOMO": -4.7408596846044535, "E_HOMO": -6.120487467613316, "LQual1": 0.256630482605, "E_opt_LUMO": -4.558632048927734, "LQual2": 0.121071638971, "UsedE1": 1.56171284635, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.11965811966, "KS_gap": 1.1229175288198219, "DBScreen": 1, "KS_LUMO": -3.6179421557846316}


unique_id: 35b382d264568a40c2761b109a70567b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.587985143548849, "E_LUMO": -2.1206722603618573, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9170330987320767, "E_gap": 3.7963608383702194, "KS_HOMO": -4.585529471391591, "E_HOMO": -5.917033098732077, "LQual1": 0.317392678708, "E_opt_LUMO": -4.329047955183228, "LQual2": 0.165607308971, "UsedE1": 1.58770806658, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91653786708, "KS_gap": 1.302996239995756, "DBScreen": 1, "KS_LUMO": -3.282533231395835}


unique_id: f744ebed1d59570d790a7004c1051bdf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6425347931381111, "E_LUMO": -2.1504189321742615, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.398490348915857, "E_gap": 4.248071416741595, "KS_HOMO": -5.1987033870346275, "E_HOMO": -6.398490348915857, "LQual1": 0.180496480124, "E_opt_LUMO": -4.755955555777746, "LQual2": 0.0752553872774, "UsedE1": 1.64238410596, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.39845261122, "KS_gap": 1.8111092632385737, "DBScreen": 1, "KS_LUMO": -3.387594123796054}


unique_id: 5581fb08f4b03e5890eec974663607df
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1300005662733383, "E_LUMO": -2.47020976118165, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1638282914723277, "E_gap": 2.693618530290678, "KS_HOMO": -4.1375611672755, "E_HOMO": -5.163828291472328, "LQual1": 0.485999844816, "E_opt_LUMO": -4.033827725198989, "LQual2": 0.417411157039, "UsedE1": 1.13035551504, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.16431924883, "KS_gap": 0.5082894677389262, "DBScreen": 1, "KS_LUMO": -3.6292716995365737}


unique_id: 20c3cf0b71ecee48cfc5ed3b307c88af
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.592395035480422, "E_LUMO": -2.2928466168768864, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2599637054391906, "E_gap": 3.967117088562304, "KS_HOMO": -5.100373594514159, "E_HOMO": -6.259963705439191, "LQual1": 0.21730346926, "E_opt_LUMO": -4.667568669958769, "LQual2": 0.0962093585677, "UsedE1": 1.5917843389, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.25865209472, "KS_gap": 1.5429899162483687, "DBScreen": 1, "KS_LUMO": -3.5573836782657904}


unique_id: 127dce97f06fb33c98de016ad442a18f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.0025170332296511, "E_LUMO": -2.515241469274997, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1525875686104428, "E_gap": 2.6373460993354456, "KS_HOMO": -4.056199819005936, "E_HOMO": -5.152587568610443, "LQual1": 0.487716431927, "E_opt_LUMO": -4.150070535380792, "LQual2": 0.423212000608, "UsedE1": 1.00242522231, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.15241635688, "KS_gap": 0.38220497153742183, "DBScreen": 1, "KS_LUMO": -3.6739948474685145}


unique_id: 1488cd3e58759ba97af26b686dcf7d64
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1373258605824503, "E_LUMO": -2.5524283993919425, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2783621857355456, "E_gap": 2.725933786343603, "KS_HOMO": -4.163746294987738, "E_HOMO": -5.278362185735546, "LQual1": 0.465306124313, "E_opt_LUMO": -4.141036325153095, "LQual2": 0.363989468213, "UsedE1": 1.1376146789, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.27835051546, "KS_gap": 0.41233399522493386, "DBScreen": 1, "KS_LUMO": -3.751412299762804}


unique_id: 57082140f6ed6aeef786ea7dd7ced138
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.061699875565182, "E_LUMO": -2.421641970995097, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.0316271076389967, "E_gap": 2.6099851366438998, "KS_HOMO": -4.093019831820155, "E_HOMO": -5.031627107638997, "LQual1": 0.465510022812, "E_opt_LUMO": -3.9699272320738146, "LQual2": 0.451244393081, "UsedE1": 1.06164383562, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.03161397671, "KS_gap": 0.529940336580867, "DBScreen": 1, "KS_LUMO": -3.563079495239288}


unique_id: 9400516eeefd622d0b976a0e21f9541d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3923350124838407, "E_LUMO": -2.2905212915492257, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8064782669854367, "E_gap": 3.515956975436211, "KS_HOMO": -4.521954312809763, "E_HOMO": -5.806478266985437, "LQual1": 0.351964392892, "E_opt_LUMO": -4.414143254501596, "LQual2": 0.1947157851, "UsedE1": 1.39169472503, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.80758017493, "KS_gap": 1.0414150889397957, "DBScreen": 1, "KS_LUMO": -3.4805392238699673}


unique_id: fad310e0cb7b94e2e3a93b42b7c6bc14
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6003389118152427, "E_LUMO": -2.153108995811067, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.133538607021592, "E_gap": 3.980429611210525, "KS_HOMO": -5.002976116706828, "E_HOMO": -6.133538607021592, "LQual1": 0.252230734895, "E_opt_LUMO": -4.533199695206349, "LQual2": 0.118182304011, "UsedE1": 1.6, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13425129088, "KS_gap": 1.6463566244617378, "DBScreen": 1, "KS_LUMO": -3.35661949224509}


unique_id: 64950cd80713dd93a853b842e7fc3cce
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2065567073527745, "E_LUMO": -2.440423853764287, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4782267133817868, "E_gap": 3.0378028596175, "KS_HOMO": -4.5061404224953225, "E_HOMO": -5.478226713381787, "LQual1": 0.439868521208, "E_opt_LUMO": -4.271670006029012, "LQual2": 0.297620717173, "UsedE1": 1.20622568093, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.47794994041, "KS_gap": 0.9227097210405488, "DBScreen": 1, "KS_LUMO": -3.5834307014547737}


unique_id: e7729f61ab2cc09898445797b7c3169d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2204496808359409, "E_LUMO": -2.3849011229162898, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.572753926254336, "E_gap": 3.187852803338046, "KS_HOMO": -4.457791332870611, "E_HOMO": -5.572753926254336, "LQual1": 0.415811123837, "E_opt_LUMO": -4.352304245418395, "LQual2": 0.264241262568, "UsedE1": 1.22047244094, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57360406091, "KS_gap": 0.934217081898308, "DBScreen": 1, "KS_LUMO": -3.5235742509723034}


unique_id: 86b672b0f449d706c9669bd32f509acf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2408654288517482, "E_LUMO": -2.4007253725708324, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6330095504628162, "E_gap": 3.2322841778919837, "KS_HOMO": -4.477937155666445, "E_HOMO": -5.633009550462816, "LQual1": 0.402165781916, "E_opt_LUMO": -4.392144121611068, "LQual2": 0.246164377802, "UsedE1": 1.24124124124, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63372859025, "KS_gap": 0.9436389356057733, "DBScreen": 1, "KS_LUMO": -3.5342982200606716}


unique_id: 5f3a17dcfffba44e6fb0a102d55ee88c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 0.9153609378295187, "E_LUMO": -2.542570731292244, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1711392478864582, "E_gap": 2.628568516594214, "KS_HOMO": -4.054624110790099, "E_HOMO": -5.171139247886458, "LQual1": 0.484974692294, "E_opt_LUMO": -4.2557783100569395, "LQual2": 0.414184031564, "UsedE1": 0.915129151292, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.17091595845, "KS_gap": 0.2551687694488387, "DBScreen": 1, "KS_LUMO": -3.7994553413412606}


unique_id: 9a94bc45edda477d28e0dec669b70364
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4838672661878718, "E_LUMO": -2.244634830491691, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7307366788797935, "E_gap": 3.4861018483881026, "KS_HOMO": -4.5360993539767485, "E_HOMO": -5.7307366788797935, "LQual1": 0.374396006709, "E_opt_LUMO": -4.246869412691922, "LQual2": 0.216183500648, "UsedE1": 1.48325358852, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73184357542, "KS_gap": 1.1295299923306081, "DBScreen": 1, "KS_LUMO": -3.4065693616461403}


unique_id: 6b19e53eefc51e0e26df64bf5f8b0b30
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5639851139031862, "E_LUMO": -2.0874803978284717, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.873329771897943, "E_gap": 3.785849374069471, "KS_HOMO": -4.599662895910863, "E_HOMO": -5.873329771897943, "LQual1": 0.330490199734, "E_opt_LUMO": -4.309344657994757, "LQual2": 0.176439122761, "UsedE1": 1.56368221942, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87311178248, "KS_gap": 1.3056733529720659, "DBScreen": 1, "KS_LUMO": -3.2939895429387973}


unique_id: c6bbd6ccea525c1328facf358ccd0aaf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.7595132098125532, "E_LUMO": -2.5533492625581857, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.96612324309217, "E_gap": 4.412773980533984, "KS_HOMO": -5.691185273837114, "E_HOMO": -6.96612324309217, "LQual1": 0.0608609408706, "E_opt_LUMO": -5.206610033279617, "LQual2": 0.0205160268419, "UsedE1": 1.75886524823, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.96650717703, "KS_gap": 1.9024778086900622, "DBScreen": 1, "KS_LUMO": -3.7887074651470516}


unique_id: 8a3c27846ee115ab17546feb5058cba8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3948102891051803, "E_LUMO": -2.276632342647531, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7324808638863942, "E_gap": 3.455848521238863, "KS_HOMO": -4.506257093347719, "E_HOMO": -5.732480863886394, "LQual1": 0.374396006709, "E_opt_LUMO": -4.337670574781214, "LQual2": 0.216183500648, "UsedE1": 1.39482564679, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73184357542, "KS_gap": 1.0641156780744003, "DBScreen": 1, "KS_LUMO": -3.4421414152733183}


unique_id: c44bc75dfc5cd66a9ce36e28286c08e3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2143796357818246, "E_LUMO": -2.3582686353345252, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2590131424719857, "E_gap": 2.9007445071374605, "KS_HOMO": -4.202925050128943, "E_HOMO": -5.259013142471986, "LQual1": 0.467862185441, "E_opt_LUMO": -4.044633506690161, "LQual2": 0.371648590854, "UsedE1": 1.21449559256, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.25888324873, "KS_gap": 0.7179359907486411, "DBScreen": 1, "KS_LUMO": -3.484989059380302}


unique_id: 3f89ef89ce1a14abdd270d5097de5e43
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.0581938054081093, "E_LUMO": -2.6469770255887397, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5825131549834168, "E_gap": 2.935536129394677, "KS_HOMO": -4.5655634359983575, "E_HOMO": -5.582513154983417, "LQual1": 0.413316058908, "E_opt_LUMO": -4.524319349575308, "LQual2": 0.261322411439, "UsedE1": 1.05802047782, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58163265306, "KS_gap": 0.644010148051307, "DBScreen": 1, "KS_LUMO": -3.9215532879470505}


unique_id: 724713faf8b94a84bdafc12dbf1386ed
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.0528042759611935, "E_LUMO": -2.483850552565741, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4859310580362717, "E_gap": 3.0020805054705306, "KS_HOMO": -4.473363016605546, "E_HOMO": -5.485931058036272, "LQual1": 0.437539204897, "E_opt_LUMO": -4.433126782075078, "LQual2": 0.294280400713, "UsedE1": 1.05263157895, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.48681055156, "KS_gap": 0.8649616233331083, "DBScreen": 1, "KS_LUMO": -3.608401393272438}


unique_id: 241ade151245771c2445b64f0379861e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.1864570526784064, "E_LUMO": -2.4432180479568615, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6273055807153014, "E_gap": 3.18408753275844, "KS_HOMO": -4.483883091577419, "E_HOMO": -5.627305580715301, "LQual1": 0.401940280373, "E_opt_LUMO": -4.440848528036895, "LQual2": 0.246998785197, "UsedE1": 1.18660287081, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62729658793, "KS_gap": 0.8985006334638812, "DBScreen": 1, "KS_LUMO": -3.585382458113538}


unique_id: f8118bfa2c80802aecd8ea9003176c21
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5535359342238735, "E_LUMO": -2.0437007726095544, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7992428407537773, "E_gap": 3.755542068144223, "KS_HOMO": -4.577971099924836, "E_HOMO": -5.799242840753777, "LQual1": 0.353749169382, "E_opt_LUMO": -4.245706906529904, "LQual2": 0.196559014277, "UsedE1": 1.55388471178, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.79970972424, "KS_gap": 1.315629205471239, "DBScreen": 1, "KS_LUMO": -3.262341894453597}


unique_id: 7e5c920f27b77b8f92083b647ccdbfd4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.686757600052033, "E_LUMO": -2.5660825204543016, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.6783267464139726, "E_gap": 4.112244225959671, "KS_HOMO": -5.228891399382639, "E_HOMO": -6.678326746413973, "LQual1": 0.112967884393, "E_opt_LUMO": -4.99156914636194, "LQual2": 0.0421807503822, "UsedE1": 1.68707482993, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.67818574514, "KS_gap": 1.454155686935103, "DBScreen": 1, "KS_LUMO": -3.774735712447536}


unique_id: 83bf0c34f75d70db67a4ca738e867761
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4853900660118597, "E_LUMO": -2.205951862186339, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8917781980821928, "E_gap": 3.685826335895854, "KS_HOMO": -4.543065472777412, "E_HOMO": -5.891778198082193, "LQual1": 0.324612097059, "E_opt_LUMO": -4.406388132070333, "LQual2": 0.171468486753, "UsedE1": 1.48502994012, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.89312977099, "KS_gap": 1.0998835829032685, "DBScreen": 1, "KS_LUMO": -3.4431818898741438}


unique_id: 61e5e48f5ed211fa7dcbfb57a6782c8a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4050097894568125, "E_LUMO": -2.1958898130164926, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5298103122473776, "E_gap": 3.333920499230885, "KS_HOMO": -4.2825839049831895, "E_HOMO": -5.529810312247378, "LQual1": 0.42863456712, "E_opt_LUMO": -4.124800522790565, "LQual2": 0.280340833818, "UsedE1": 1.40430351076, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52897657213, "KS_gap": 0.9650880728359978, "DBScreen": 1, "KS_LUMO": -3.3174958321471917}


unique_id: 82f433336d07f6f11176d79476c016b2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3206050742655862, "E_LUMO": -2.3998712272766625, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4600483460419582, "E_gap": 3.0601771187652957, "KS_HOMO": -4.5070525055375645, "E_HOMO": -5.460048346041958, "LQual1": 0.444655432655, "E_opt_LUMO": -4.139443271776372, "LQual2": 0.304445534132, "UsedE1": 1.32055378062, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4605418139, "KS_gap": 0.9516756188434492, "DBScreen": 1, "KS_LUMO": -3.5553768866941153}


unique_id: 4fac61ec98ae4c1b31fbc814fa5db1a5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.4087703805564615, "E_LUMO": -2.3188661142387446, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6042843828486184, "E_gap": 3.285418268609874, "KS_HOMO": -4.493342153182109, "E_HOMO": -5.604284382848618, "LQual1": 0.406234624882, "E_opt_LUMO": -4.195514002292157, "LQual2": 0.253241423414, "UsedE1": 1.40909090909, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.60413971539, "KS_gap": 1.0172552259232739, "DBScreen": 1, "KS_LUMO": -3.476086927258835}


unique_id: 9c82c46a56d05c02a562735b45e852e0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2101999942797192, "E_LUMO": -2.3301609447109968, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1879731102360438, "E_gap": 2.857812165525047, "KS_HOMO": -4.074996088177174, "E_HOMO": -5.187973110236044, "LQual1": 0.469280651321, "E_opt_LUMO": -3.9777731159563245, "LQual2": 0.395104032241, "UsedE1": 1.20975609756, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.1877394636, "KS_gap": 0.5979051275965594, "DBScreen": 1, "KS_LUMO": -3.477090960580614}


unique_id: cbeee20c64989c7b1928f5b3b49df12e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.446043351761091, "E_LUMO": -2.489211922718937, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9487886082808927, "E_gap": 3.459576685561956, "KS_HOMO": -4.678275709364121, "E_HOMO": -5.948788608280893, "LQual1": 0.306861461987, "E_opt_LUMO": -4.502745256519802, "LQual2": 0.157390233729, "UsedE1": 1.44522144522, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.94968553459, "KS_gap": 0.9690719082468662, "DBScreen": 1, "KS_LUMO": -3.7092038011172552}


unique_id: 5902639c73d04f8cc41c745c5a8ea10e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5378807051009744, "E_LUMO": -2.04488644206981, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.725547671110803, "E_gap": 3.680661229040993, "KS_HOMO": -4.572138050686589, "E_HOMO": -5.725547671110803, "LQual1": 0.376060779296, "E_opt_LUMO": -4.187666966009829, "LQual2": 0.218054597027, "UsedE1": 1.53846153846, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72461752434, "KS_gap": 1.3173223636754505, "DBScreen": 1, "KS_LUMO": -3.2548156870111384}


unique_id: c50f4242c71b9ceb4ab5755c612ff72a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5041508464173603, "E_LUMO": -2.1787341244989875, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6593419457012715, "E_gap": 3.480607821202284, "KS_HOMO": -4.497195673840344, "E_HOMO": -5.6593419457012715, "LQual1": 0.393733670514, "E_opt_LUMO": -4.155191099283911, "LQual2": 0.237192783769, "UsedE1": 1.50485436893, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65997322624, "KS_gap": 1.1660559525701863, "DBScreen": 1, "KS_LUMO": -3.3311397212701577}


unique_id: 544561b631dbfe40714c6501da20c2d5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.1249804038384354, "E_LUMO": -2.369742374986572, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1588086443107386, "E_gap": 2.7890662693241666, "KS_HOMO": -4.0582128753158555, "E_HOMO": -5.158808644310739, "LQual1": 0.486781655592, "E_opt_LUMO": -4.033828240472303, "LQual2": 0.420045460874, "UsedE1": 1.12522686025, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.15887850467, "KS_gap": 0.5369357849806642, "DBScreen": 1, "KS_LUMO": -3.5212770903351913}


unique_id: e7593527afb4a57e6c062a5395b30186
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5368033079245151, "E_LUMO": -1.9815288643552549, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.571502730897123, "E_gap": 3.589973866541868, "KS_HOMO": -4.525925059834284, "E_HOMO": -5.571502730897123, "LQual1": 0.416411497128, "E_opt_LUMO": -4.034699422972608, "LQual2": 0.264958605834, "UsedE1": 1.5365551425, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57160963245, "KS_gap": 1.3469453884023133, "DBScreen": 1, "KS_LUMO": -3.178979671431971}


unique_id: bb97ea9de01912658827e621ff7fca5f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3422220308156056, "E_LUMO": -2.535282230717371, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9648546148839614, "E_gap": 3.4295723841665904, "KS_HOMO": -4.708732357104694, "E_HOMO": -5.964854614883961, "LQual1": 0.302161447344, "E_opt_LUMO": -4.622632584068356, "LQual2": 0.153761188124, "UsedE1": 1.34199134199, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.96513470681, "KS_gap": 0.9638390414906244, "DBScreen": 1, "KS_LUMO": -3.7448933156140694}


unique_id: ce24fc0c90fd65be51c4921716686c86
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4691115567221686, "E_LUMO": -2.2592717486700167, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6803319345981436, "E_gap": 3.421060185928127, "KS_HOMO": -4.497811404820236, "E_HOMO": -5.680331934598144, "LQual1": 0.38740240884, "E_opt_LUMO": -4.211220377875975, "LQual2": 0.230566917519, "UsedE1": 1.4691943128, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.68021680217, "KS_gap": 1.0086440135847883, "DBScreen": 1, "KS_LUMO": -3.4891673912354473}


unique_id: 281241943e517d33d459c1215082c0a6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4130091626399235, "E_LUMO": -2.1559182833514114, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6499299308724176, "E_gap": 3.494011647521006, "KS_HOMO": -4.285728769304474, "E_HOMO": -5.649929930872418, "LQual1": 0.397274020644, "E_opt_LUMO": -4.236920768232494, "LQual2": 0.240927470584, "UsedE1": 1.41230068337, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64893617021, "KS_gap": 0.9241533484282627, "DBScreen": 1, "KS_LUMO": -3.3615754208762114}


unique_id: 32fcdcadaf725c26e0a011679cb070ee
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.6055087776480832, "E_LUMO": -2.3241099999239623, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4147930084340032, "E_gap": 4.090683008510041, "KS_HOMO": -5.115282486774837, "E_HOMO": -6.414793008434003, "LQual1": 0.177086443237, "E_opt_LUMO": -4.80928423078592, "LQual2": 0.0734051869548, "UsedE1": 1.60621761658, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.41245136187, "KS_gap": 1.411342874350792, "DBScreen": 1, "KS_LUMO": -3.703939612424045}


unique_id: 320be3393a79d6da7c4659376df7abe3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2016722350177815, "E_LUMO": -2.3333785400543547, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1633061490446153, "E_gap": 2.8299276089902605, "KS_HOMO": -4.060417454012002, "E_HOMO": -5.163306149044615, "LQual1": 0.464265522809, "E_opt_LUMO": -3.9616339140268337, "LQual2": 0.399118586543, "UsedE1": 1.2015503876, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.16322701689, "KS_gap": 0.5745245465616642, "DBScreen": 1, "KS_LUMO": -3.485892907450338}


unique_id: 482fac2ff8688fb7e41e29ff5159ede6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3859901916137005, "E_LUMO": -2.258642852060916, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8700936852665109, "E_gap": 3.611450833205595, "KS_HOMO": -4.519775282541946, "E_HOMO": -5.870093685266511, "LQual1": 0.331373830654, "E_opt_LUMO": -4.48410349365281, "LQual2": 0.177178104616, "UsedE1": 1.38547486034, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87028657617, "KS_gap": 1.040246958088657, "DBScreen": 1, "KS_LUMO": -3.4795283244532893}


unique_id: f2b88a6dc9514bd170fe30f421f7ceec
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4789747307388552, "E_LUMO": -2.3016869848812576, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6534027365876227, "E_gap": 3.351715751706365, "KS_HOMO": -4.54233584870455, "E_HOMO": -5.653402736587623, "LQual1": 0.395867985899, "E_opt_LUMO": -4.1744280058487675, "LQual2": 0.239436281793, "UsedE1": 1.47971360382, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65333333333, "KS_gap": 1.0440723266062286, "DBScreen": 1, "KS_LUMO": -3.498263522098321}


unique_id: 8e1d232744afc9c6f4ec69a9a66bea57
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3620988101869216, "E_LUMO": -2.3460720787481932, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5915499347795503, "E_gap": 3.245477856031357, "KS_HOMO": -4.500111844810874, "E_HOMO": -5.59154993477955, "LQual1": 0.410133341379, "E_opt_LUMO": -4.229451124592629, "LQual2": 0.25765634914, "UsedE1": 1.36263736264, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.5917843389, "KS_gap": 0.957455473996006, "DBScreen": 1, "KS_LUMO": -3.542656370814868}


unique_id: 9fd09bd0fac676f5185f3f25fd2432ec
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.2780797330881342, "E_LUMO": -2.265785099089044, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.194585501023539, "E_gap": 2.9288004019344953, "KS_HOMO": -4.102604223716943, "E_HOMO": -5.194585501023539, "LQual1": 0.434823642181, "E_opt_LUMO": -3.916505767935405, "LQual2": 0.363989468213, "UsedE1": 1.27835051546, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19460500963, "KS_gap": 0.6809532722800347, "DBScreen": 1, "KS_LUMO": -3.4216509514369084}


unique_id: 80c61a59c547cc1dd13ca3cb57825a60
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.360833023706732, "E_LUMO": -2.421293910604277, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7149397318781894, "E_gap": 3.2936458212739126, "KS_HOMO": -4.445106349553198, "E_HOMO": -5.714939731878189, "LQual1": 0.378314948304, "E_opt_LUMO": -4.354106708171457, "LQual2": 0.220582022277, "UsedE1": 1.36114160263, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71507607192, "KS_gap": 0.8383492223191107, "DBScreen": 1, "KS_LUMO": -3.6067571272340873}


unique_id: 2a41354ff330462a2d3a5dd37bcc6e6d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.6306138023311405, "E_LUMO": -2.23144831730076, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1372311309378347, "E_gap": 3.9057828136370745, "KS_HOMO": -4.613767467820196, "E_HOMO": -6.137231130937835, "LQual1": 0.251158864696, "E_opt_LUMO": -4.506617328606694, "LQual2": 0.117477533487, "UsedE1": 1.63157894737, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13793103448, "KS_gap": 1.1123893242783929, "DBScreen": 1, "KS_LUMO": -3.501378143541803}


unique_id: 95651b11947e5627f8c42746ac55f3cd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6370676999509897, "E_LUMO": -2.132547266342499, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3557166168878894, "E_gap": 4.22316935054539, "KS_HOMO": -5.156181857861235, "E_HOMO": -6.355716616887889, "LQual1": 0.190802952327, "E_opt_LUMO": -4.7186489169369, "LQual2": 0.0809373813903, "UsedE1": 1.63804491413, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.35741444867, "KS_gap": 1.8004511360708575, "DBScreen": 1, "KS_LUMO": -3.355730721790377}


unique_id: 291f15703431eb8d0bcde2a3705573a3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.1270195655190491, "E_LUMO": -2.468694609328736, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4547245488588487, "E_gap": 2.9860299395301126, "KS_HOMO": -4.487360887980717, "E_HOMO": -5.454724548858849, "LQual1": 0.445931031448, "E_opt_LUMO": -4.3277049833398, "LQual2": 0.306397773221, "UsedE1": 1.12727272727, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.45539906103, "KS_gap": 0.892718777388203, "DBScreen": 1, "KS_LUMO": -3.594642110592514}


unique_id: 46adb00363507b2d5eb1197230c080f4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.501603869729479, "E_LUMO": -2.221842413678587, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7842933802087373, "E_gap": 3.5624509665301503, "KS_HOMO": -4.524223690010458, "E_HOMO": -5.784293380208737, "LQual1": 0.358055049934, "E_opt_LUMO": -4.282689510479258, "LQual2": 0.200684080406, "UsedE1": 1.50121065375, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.78417266187, "KS_gap": 1.1400119726768199, "DBScreen": 1, "KS_LUMO": -3.384211717333638}


unique_id: ff12d2ebe83513d48ed090c768001632
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.5702949235032975, "E_LUMO": -2.283639727984564, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3034648312310537, "E_gap": 4.01982510324649, "KS_HOMO": -5.087016358768955, "E_HOMO": -6.303464831231054, "LQual1": 0.204786171792, "E_opt_LUMO": -4.733169907727756, "LQual2": 0.0888507745354, "UsedE1": 1.56962025316, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30483271375, "KS_gap": 1.3936455471486369, "DBScreen": 1, "KS_LUMO": -3.6933708116203183}


unique_id: 938a0ec00207ff82d1286416dab5fe75
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.419135652401451, "E_LUMO": -2.1434260617552354, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5772585923637052, "E_gap": 3.43383253060847, "KS_HOMO": -4.279296226572838, "E_HOMO": -5.577258592363705, "LQual1": 0.414576422371, "E_opt_LUMO": -4.158122939962254, "LQual2": 0.262787958052, "UsedE1": 1.41876430206, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57760814249, "KS_gap": 0.9659903419074585, "DBScreen": 1, "KS_LUMO": -3.31330588466538}


unique_id: 14375bceb911a69ff85d73ec7beb2159
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.651423825768802, "E_LUMO": -2.50295850523878, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.680575224462018, "E_gap": 4.177616719223238, "KS_HOMO": -5.492016843307043, "E_HOMO": -6.680575224462018, "LQual1": 0.112967884393, "E_opt_LUMO": -5.029151398693216, "LQual2": 0.0421807503822, "UsedE1": 1.65113182423, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.67818574514, "KS_gap": 1.797231802640686, "DBScreen": 1, "KS_LUMO": -3.6947850406663574}


unique_id: 36cef44738f66a0a03fa959fb6d513aa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.4985279541372165, "E_LUMO": -2.3230653116970643, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1774493253933542, "E_gap": 3.85438401369629, "KS_HOMO": -5.058405790588264, "E_HOMO": -6.177449325393354, "LQual1": 0.239526930534, "E_opt_LUMO": -4.678921371256138, "LQual2": 0.109911954414, "UsedE1": 1.49939540508, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.17926186292, "KS_gap": 1.352511371515861, "DBScreen": 1, "KS_LUMO": -3.705894419072403}


unique_id: aa35d02307cdcea48cf47f66661ddd3b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2285841686582444, "E_LUMO": -2.318980199229145, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1999493753678507, "E_gap": 2.8809691761387057, "KS_HOMO": -4.0870450896282815, "E_HOMO": -5.199949375367851, "LQual1": 0.463144238213, "E_opt_LUMO": -3.9713652067096064, "LQual2": 0.385829030705, "UsedE1": 1.2289395441, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.20038722168, "KS_gap": 0.6227939225360415, "DBScreen": 1, "KS_LUMO": -3.46425116709224}


unique_id: 4c09184201333f76eb1ab6971e38bdcb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.466200314120215, "E_LUMO": -2.1891177616381583, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7755731561861694, "E_gap": 3.586455394548011, "KS_HOMO": -4.541626852605517, "E_HOMO": -5.775573156186169, "LQual1": 0.360411844562, "E_opt_LUMO": -4.3093728420659545, "LQual2": 0.202876989923, "UsedE1": 1.46572104019, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77650429799, "KS_gap": 1.1601771333322928, "DBScreen": 1, "KS_LUMO": -3.381449719273224}


unique_id: a510a9340b5ca2d2c1f766319fac2808
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4284278486713902, "E_LUMO": -2.1725192862711538, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5825027037676591, "E_gap": 3.4099834174965054, "KS_HOMO": -4.303594544474111, "E_HOMO": -5.582502703767659, "LQual1": 0.413316058908, "E_opt_LUMO": -4.154074855096269, "LQual2": 0.261322411439, "UsedE1": 1.42857142857, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58163265306, "KS_gap": 1.0030421465449124, "DBScreen": 1, "KS_LUMO": -3.300552397929198}


unique_id: a896707b1aa5e0dd38072812557c294b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.1509590405671588, "E_LUMO": -2.459204903696218, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2333198420645886, "E_gap": 2.7741149383683705, "KS_HOMO": -4.128256524381825, "E_HOMO": -5.233319842064589, "LQual1": 0.473174370501, "E_opt_LUMO": -4.08236080149743, "LQual2": 0.383500195447, "UsedE1": 1.1513463324, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.23383084577, "KS_gap": 0.4935611303183083, "DBScreen": 1, "KS_LUMO": -3.634695394063517}


unique_id: 8de98f8bb7d23446a6a3b623b4faf183
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.204831091442884, "E_LUMO": -2.3022138491887745, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1950308654040782, "E_gap": 2.8928170162153037, "KS_HOMO": -4.10010762787687, "E_HOMO": -5.195030865404078, "LQual1": 0.474738998722, "E_opt_LUMO": -3.9901997739611943, "LQual2": 0.397402484414, "UsedE1": 1.20505344995, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19460500963, "KS_gap": 0.636775566987299, "DBScreen": 1, "KS_LUMO": -3.463332060889571}


unique_id: ec36e94ff847c2dd12b37d275b089930
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5642764099260376, "E_LUMO": -2.034220766461658, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7765900908036656, "E_gap": 3.7423693243420075, "KS_HOMO": -4.567906280329035, "E_HOMO": -5.776590090803666, "LQual1": 0.360411844562, "E_opt_LUMO": -4.212313680877628, "LQual2": 0.202876989923, "UsedE1": 1.56368221942, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77650429799, "KS_gap": 1.346805587364042, "DBScreen": 1, "KS_LUMO": -3.2211006929649932}


unique_id: abade0b72519e26764695894a561a020
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.226883766581068, "E_LUMO": -2.3920840607404443, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2447113260732294, "E_gap": 2.852627265332785, "KS_HOMO": -4.148134177546077, "E_HOMO": -5.244711326073229, "LQual1": 0.470822453719, "E_opt_LUMO": -4.0178275594921615, "LQual2": 0.378176745084, "UsedE1": 1.22650840752, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.24497991968, "KS_gap": 0.5487013067666884, "DBScreen": 1, "KS_LUMO": -3.599432870779389}


unique_id: 1b4a9d7c3e393e608f22aa06c4645e80
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3869563767124191, "E_LUMO": -2.2448503054696403, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7763474175834517, "E_gap": 3.5314971121138115, "KS_HOMO": -4.521849298638328, "E_HOMO": -5.776347417583452, "LQual1": 0.360411844562, "E_opt_LUMO": -4.389391040871033, "LQual2": 0.202876989923, "UsedE1": 1.3870246085, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77650429799, "KS_gap": 1.0810174795859488, "DBScreen": 1, "KS_LUMO": -3.440831819052379}


unique_id: 1682324bdb7f824a16125548b16dc37e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4263651741512149, "E_LUMO": -2.435338559580714, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6829295823783923, "E_gap": 3.2475910227976783, "KS_HOMO": -4.548354976045593, "E_HOMO": -5.682929582378392, "LQual1": 0.386711824252, "E_opt_LUMO": -4.256564408227177, "LQual2": 0.229844043931, "UsedE1": 1.42692750288, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.68249660787, "KS_gap": 0.8696288815086683, "DBScreen": 1, "KS_LUMO": -3.6787260945369242}


unique_id: d2eb80a1eaa41253d400b4927f41456b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6034412706253534, "E_LUMO": -2.1416440001230512, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.201661815444936, "E_gap": 4.060017815321885, "KS_HOMO": -4.994329617632321, "E_HOMO": -6.201661815444936, "LQual1": 0.233002767005, "E_opt_LUMO": -4.598220544819583, "LQual2": 0.105790772439, "UsedE1": 1.60413971539, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.20248667851, "KS_gap": 1.6364226643221458, "DBScreen": 1, "KS_LUMO": -3.357906953310175}


unique_id: 2f201165d7602186afef7ab5f3f96417
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.26886762596655, "E_LUMO": -2.2649015027025143, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1683481839174874, "E_gap": 2.903446681214973, "KS_HOMO": -4.0746071288457735, "E_HOMO": -5.168348183917487, "LQual1": 0.429417632096, "E_opt_LUMO": -3.8994805579509375, "LQual2": 0.367429119076, "UsedE1": 1.26919140225, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.16870876532, "KS_gap": 0.6614667125950855, "DBScreen": 1, "KS_LUMO": -3.413140416250688}


unique_id: 3bf17874e32f8b9005552a5f1eedc88e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5089186259847338, "E_LUMO": -2.2514202876963054, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.16295872308217, "E_gap": 3.9115384353858644, "KS_HOMO": -5.120874913855335, "E_HOMO": -6.16295872308217, "LQual1": 0.243762621682, "E_opt_LUMO": -4.654040097097436, "LQual2": 0.112641921148, "UsedE1": 1.50851581509, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16404886562, "KS_gap": 1.6402807996685325, "DBScreen": 1, "KS_LUMO": -3.4805941141868026}


unique_id: ec73c159e4831d68f4a83b00191b3b6d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3784465934973014, "E_LUMO": -2.3010117728131263, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4675018324369375, "E_gap": 3.1664900596238112, "KS_HOMO": -4.538290501741282, "E_HOMO": -5.4675018324369375, "LQual1": 0.442747101531, "E_opt_LUMO": -4.089055238939636, "LQual2": 0.301710726447, "UsedE1": 1.37777777778, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4674556213, "KS_gap": 1.0414072398812935, "DBScreen": 1, "KS_LUMO": -3.4968832618599888}


unique_id: dba2a0b2535ff451089b0286a119b1ea
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.5745270223144416, "E_LUMO": -2.266768049322536, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.16661509821904, "E_gap": 3.899847048896504, "KS_HOMO": -5.00908909048328, "E_HOMO": -6.16661509821904, "LQual1": 0.242670851615, "E_opt_LUMO": -4.5920880759045986, "LQual2": 0.111941715423, "UsedE1": 1.57360406091, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16783216783, "KS_gap": 1.5500695925613308, "DBScreen": 1, "KS_LUMO": -3.459019497921949}


unique_id: d5b09b0909d61783c16163e0f880859e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4083438777066704, "E_LUMO": -2.214296448059372, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6792600850224062, "E_gap": 3.4649636369630343, "KS_HOMO": -4.454334825952675, "E_HOMO": -5.679260085022406, "LQual1": 0.38740240884, "E_opt_LUMO": -4.270916207315736, "LQual2": 0.230566917519, "UsedE1": 1.40909090909, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.68021680217, "KS_gap": 1.0815826245386622, "DBScreen": 1, "KS_LUMO": -3.372752201414013}


unique_id: 467c9f8f920cbe9050f11806b6dccb34
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.5197226813147608, "E_LUMO": -2.2110998021288424, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8953243643916267, "E_gap": 3.6842245622627843, "KS_HOMO": -4.599159708949046, "E_HOMO": -5.895324364391627, "LQual1": 0.323724813798, "E_opt_LUMO": -4.375601683076866, "LQual2": 0.170738732439, "UsedE1": 1.51960784314, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.89602446483, "KS_gap": 1.1753620422718916, "DBScreen": 1, "KS_LUMO": -3.423797666677155}


unique_id: f4ad147bb8a36a48915e130bf3c88c4b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.407875668381621, "E_LUMO": -2.254828847946328, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7727961105456416, "E_gap": 3.5179672625993135, "KS_HOMO": -4.475971906397244, "E_HOMO": -5.772796110545642, "LQual1": 0.361200790277, "E_opt_LUMO": -4.364920442164021, "LQual2": 0.203612380971, "UsedE1": 1.40749148695, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77396280401, "KS_gap": 1.0550655106534985, "DBScreen": 1, "KS_LUMO": -3.4209063957437453}


unique_id: 1b1f5c7b560d39abd9eb70f6e4982a95
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4165193656435804, "E_LUMO": -2.143026508027333, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4479974734107373, "E_gap": 3.3049709653834043, "KS_HOMO": -4.190711934327776, "E_HOMO": -5.447997473410737, "LQual1": 0.447538740227, "E_opt_LUMO": -4.031478107767157, "LQual2": 0.308946098092, "UsedE1": 1.41714285714, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44859813084, "KS_gap": 0.9265109569216481, "DBScreen": 1, "KS_LUMO": -3.2642009774061282}


unique_id: 68650a406182194ccec7ead29022b2f9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6112010972022972, "E_LUMO": -2.2105078283659623, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0899656351739395, "E_gap": 3.8794578068079772, "KS_HOMO": -5.021485682620155, "E_HOMO": -6.0899656351739395, "LQual1": 0.264662261845, "E_opt_LUMO": -4.478764537971642, "LQual2": 0.126568323608, "UsedE1": 1.61038961039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0910623946, "KS_gap": 1.6238581838010755, "DBScreen": 1, "KS_LUMO": -3.3976274988190798}


unique_id: af64d0d5fda2a76ee3c30f5f91f87efc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.45097794702383, "E_LUMO": -2.084079695466471, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7263470801436824, "E_gap": 3.6422673846772113, "KS_HOMO": -4.560902754493003, "E_HOMO": -5.726347080143682, "LQual1": 0.375607507944, "E_opt_LUMO": -4.2753691331198524, "LQual2": 0.217488863471, "UsedE1": 1.45029239766, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72701949861, "KS_gap": 1.258264816266808, "DBScreen": 1, "KS_LUMO": -3.302637938226195}


unique_id: a343ba2748a98b49ce771fe00cedea48
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3047077815813282, "E_LUMO": -2.2342814941862343, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1792735717574487, "E_gap": 2.9449920775712144, "KS_HOMO": -4.039443805125711, "E_HOMO": -5.179273571757449, "LQual1": 0.421377802049, "E_opt_LUMO": -3.8745657901761206, "LQual2": 0.357151669318, "UsedE1": 1.30526315789, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.17982873454, "KS_gap": 0.6652898383550188, "DBScreen": 1, "KS_LUMO": -3.3741539667706926}


unique_id: b0ccf5fee4c7589778d97e9c7702a241
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4839410850267996, "E_LUMO": -2.2196250746791293, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6198683337635202, "E_gap": 3.400243259084391, "KS_HOMO": -4.503974180207507, "E_HOMO": -5.61986833376352, "LQual1": 0.401966134129, "E_opt_LUMO": -4.135927248736721, "LQual2": 0.247987171459, "UsedE1": 1.48325358852, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62091503268, "KS_gap": 1.0722268216310238, "DBScreen": 1, "KS_LUMO": -3.4317473585764833}


unique_id: ee8c430c561d302479772f81727b6545
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.5029552860466993, "E_LUMO": -2.3048261592141444, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1571643221742534, "E_gap": 3.852338162960109, "KS_HOMO": -5.08121661328999, "E_HOMO": -6.157164322174253, "LQual1": 0.245920129172, "E_opt_LUMO": -4.654209036127554, "LQual2": 0.114035543769, "UsedE1": 1.50303030303, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.15652173913, "KS_gap": 1.3838526701560951, "DBScreen": 1, "KS_LUMO": -3.6973639431338947}


unique_id: 3fd80acef6e9a19eb4db8a7a1545385a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.1592344102384686, "E_LUMO": -2.363976800062801, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1288059789851559, "E_gap": 2.764829178922355, "KS_HOMO": -4.118352460815376, "E_HOMO": -5.128805978985156, "LQual1": 0.473936643752, "E_opt_LUMO": -3.9695715687466873, "LQual2": 0.420045460874, "UsedE1": 1.15887850467, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.12829845314, "KS_gap": 0.6401815411945484, "DBScreen": 1, "KS_LUMO": -3.4781709196208275}


unique_id: eedd8215d75c351649f6161d3742c409
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4330067857276845, "E_LUMO": -2.402453785078478, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.761038365796935, "E_gap": 3.358584580718457, "KS_HOMO": -4.5913213869512735, "E_HOMO": -5.761038365796935, "LQual1": 0.36500286492, "E_opt_LUMO": -4.328031580069251, "LQual2": 0.207227432987, "UsedE1": 1.43352601156, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76136363636, "KS_gap": 0.9145155813494577, "DBScreen": 1, "KS_LUMO": -3.676805805601816}


unique_id: f48c75770e113d2a2553a7b809b7e33f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6640067589185037, "E_LUMO": -2.413739704192267, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.7167360186423366, "E_gap": 4.30299631445007, "KS_HOMO": -5.512343737499322, "E_HOMO": -6.716736018642337, "LQual1": 0.103644592158, "E_opt_LUMO": -5.052729259723833, "LQual2": 0.0381144629225, "UsedE1": 1.6644295302, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.71929824561, "KS_gap": 1.8029780558162702, "DBScreen": 1, "KS_LUMO": -3.7093656816830514}


unique_id: 5ec1a01d5d3ff814fb1a5c737b900876
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3057964877623363, "E_LUMO": -2.2508792094035925, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.213671538773042, "E_gap": 2.9627923293694494, "KS_HOMO": -4.10573690154326, "E_HOMO": -5.213671538773042, "LQual1": 0.433334706413, "E_opt_LUMO": -3.9078750510107056, "LQual2": 0.357151669318, "UsedE1": 1.30526315789, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.2133072407, "KS_gap": 0.716040776343744, "DBScreen": 1, "KS_LUMO": -3.389696125199516}


unique_id: c07d65e0ae135af83420b065091b555d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.6416022722285106, "E_LUMO": -2.177491397920221, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.267407389699656, "E_gap": 4.089915991779435, "KS_HOMO": -5.144444390308612, "E_HOMO": -6.267407389699656, "LQual1": 0.215037009002, "E_opt_LUMO": -4.625805117471145, "LQual2": 0.0948590676806, "UsedE1": 1.64238410596, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.26691042048, "KS_gap": 1.7801259587671159, "DBScreen": 1, "KS_LUMO": -3.3643184315414962}


unique_id: f4f42ecf2706497d94a3e583fc802d99
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5846938255127725, "E_LUMO": -2.071183216832651, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9774894642383742, "E_gap": 3.9063062474057233, "KS_HOMO": -4.582232591046155, "E_HOMO": -5.977489464238374, "LQual1": 0.298475456737, "E_opt_LUMO": -4.392795638725602, "LQual2": 0.150922670463, "UsedE1": 1.58567774936, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.97767145136, "KS_gap": 1.3125161289122498, "DBScreen": 1, "KS_LUMO": -3.2697164621339057}


unique_id: 6b6a1efb8f905319d9201e6314b16cb0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4709108519898564, "E_LUMO": -2.2997083594658534, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.630104005983526, "E_gap": 3.3303956465176725, "KS_HOMO": -4.544077880770829, "E_HOMO": -5.630104005983526, "LQual1": 0.402047192384, "E_opt_LUMO": -4.1591931539936695, "LQual2": 0.246740252745, "UsedE1": 1.4709371293, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62943495401, "KS_gap": 1.059139869519127, "DBScreen": 1, "KS_LUMO": -3.4849380112517023}


unique_id: b1867ae378c56d0a55e253494ad7507d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2159338524288614, "E_LUMO": -2.3150858049652925, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1671410895985446, "E_gap": 2.852055284633252, "KS_HOMO": -4.04606350900632, "E_HOMO": -5.167141089598545, "LQual1": 0.457980664166, "E_opt_LUMO": -3.951207237169683, "LQual2": 0.392238278503, "UsedE1": 1.21568627451, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.16760828625, "KS_gap": 0.580062981701956, "DBScreen": 1, "KS_LUMO": -3.466000527304364}


unique_id: 2e69cf4e78de48f81e72d0108e269e9d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.0736191370269808, "E_LUMO": -2.397899519976363, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1211994884513388, "E_gap": 2.7232999684749757, "KS_HOMO": -4.080638362803596, "E_HOMO": -5.121199488451339, "LQual1": 0.490683929145, "E_opt_LUMO": -4.047580351424358, "LQual2": 0.437658407769, "UsedE1": 1.07359307359, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.12115732369, "KS_gap": 0.5724538933995134, "DBScreen": 1, "KS_LUMO": -3.5081844694040822}


unique_id: 41cb8cdbda66ebb57e7b296fdfa129bb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.374796435670305, "E_LUMO": -2.3398761132013988, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4487248467817153, "E_gap": 3.1088487335803165, "KS_HOMO": -4.54140145076212, "E_HOMO": -5.448724846781715, "LQual1": 0.447538740227, "E_opt_LUMO": -4.07392841111141, "LQual2": 0.308946098092, "UsedE1": 1.37472283814, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44859813084, "KS_gap": 1.0415814358566924, "DBScreen": 1, "KS_LUMO": -3.4998200149054273}


unique_id: 9f7cba536c42fbd8ae5b13a14d5c352c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.2094431167670336, "E_LUMO": -2.294066589496879, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.114047750296777, "E_gap": 2.819981160799898, "KS_HOMO": -4.09894645237888, "E_HOMO": -5.114047750296777, "LQual1": 0.440187780754, "E_opt_LUMO": -3.9046046335297433, "LQual2": 0.395104032241, "UsedE1": 1.20975609756, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.11410601977, "KS_gap": 0.6847507837580502, "DBScreen": 1, "KS_LUMO": -3.4141956686208297}


unique_id: b2436b598a2232bf8e8582681dc23cd1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.660920180424796, "E_LUMO": -2.5620928190959376, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.8204572387597864, "E_gap": 4.258364419663849, "KS_HOMO": -5.562219926382199, "E_HOMO": -6.820457238759786, "LQual1": 0.0834179625544, "E_opt_LUMO": -5.15953705833499, "LQual2": 0.0295999221967, "UsedE1": 1.65997322624, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.81818181818, "KS_gap": 1.6688678482697057, "DBScreen": 1, "KS_LUMO": -3.8933520781124935}


unique_id: 1374d40405d0b51c22e10020d08f3d39
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5670308314905697, "E_LUMO": -2.1430835958246917, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8175369971706914, "E_gap": 3.6744534013459997, "KS_HOMO": -4.601808769566807, "E_HOMO": -5.817536997170691, "LQual1": 0.34851000502, "E_opt_LUMO": -4.250506165680122, "LQual2": 0.191680502761, "UsedE1": 1.56763590392, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.81818181818, "KS_gap": 1.295274319359276, "DBScreen": 1, "KS_LUMO": -3.306534450207531}


unique_id: 7225ea3f3abc8f1de438945ed9903e93
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.2607676973170783, "E_LUMO": -2.3789648280355777, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4707984185160967, "E_gap": 3.091833590480519, "KS_HOMO": -4.527632335090222, "E_HOMO": -5.470798418516097, "LQual1": 0.441797924026, "E_opt_LUMO": -4.2100307211990184, "LQual2": 0.300351330608, "UsedE1": 1.26016260163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4709371293, "KS_gap": 0.9834001155250944, "DBScreen": 1, "KS_LUMO": -3.5442322195651275}


unique_id: 6c3e2a0ad6b9cf6d388043873abd9da2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.0390440505650531, "E_LUMO": -2.446633936646549, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2578336332180697, "E_gap": 2.8111996965715207, "KS_HOMO": -4.191076034093867, "E_HOMO": -5.25783363321807, "LQual1": 0.468106831211, "E_opt_LUMO": -4.218789582653017, "LQual2": 0.372220431914, "UsedE1": 1.03939647946, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.25760649087, "KS_gap": 0.6315679514523618, "DBScreen": 1, "KS_LUMO": -3.5595080826415053}


unique_id: 3783dd8236959174e6adaa2e58070998
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5145162591612689, "E_LUMO": -2.1926159329236725, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8782922521356795, "E_gap": 3.685676319212007, "KS_HOMO": -4.645346959277839, "E_HOMO": -5.8782922521356795, "LQual1": 0.328703630339, "E_opt_LUMO": -4.363775992974411, "LQual2": 0.174955158084, "UsedE1": 1.51404151404, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87878787879, "KS_gap": 1.1918624029606462, "DBScreen": 1, "KS_LUMO": -3.453484556317193}


unique_id: 25c5dcd73e7a90fa3522c7d1584d6700
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.267238321193986, "E_LUMO": -2.364574830613037, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5938759256924868, "E_gap": 3.2293010950794496, "KS_HOMO": -4.504293575528485, "E_HOMO": -5.593875925692487, "LQual1": 0.409485848951, "E_opt_LUMO": -4.326637604498501, "LQual2": 0.256919347164, "UsedE1": 1.26659856997, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.59383033419, "KS_gap": 0.9885296925753981, "DBScreen": 1, "KS_LUMO": -3.515763882953087}


unique_id: 2b1b6a0c98faf23ba91cfaf1ea997297
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.286839062371655, "E_LUMO": -2.2920330255496992, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2817903512595876, "E_gap": 2.9897573257098884, "KS_HOMO": -4.264850852066171, "E_HOMO": -5.281790351259588, "LQual1": 0.463355060138, "E_opt_LUMO": -3.9949512888879326, "LQual2": 0.361342212221, "UsedE1": 1.28630705394, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.28231644261, "KS_gap": 0.8489350880950552, "DBScreen": 1, "KS_LUMO": -3.415915763971116}


unique_id: ddb658ddf7dbf419f3fc1198790aeb3b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.3592204268168189, "E_LUMO": -2.4873484638741274, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0692981216748194, "E_gap": 3.581949657800692, "KS_HOMO": -4.610688115362237, "E_HOMO": -6.069298121674819, "LQual1": 0.270719766651, "E_opt_LUMO": -4.7100776948580005, "LQual2": 0.130775113084, "UsedE1": 1.35964912281, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.07011686144, "KS_gap": 0.8163369843815445, "DBScreen": 1, "KS_LUMO": -3.7943511309806923}


unique_id: 6dcb82abb848d094ddd344dc78463fea
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.561329276888614, "E_LUMO": -2.352250978808115, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2219523191299686, "E_gap": 3.8697013403218534, "KS_HOMO": -4.741001810581774, "E_HOMO": -6.221952319129969, "LQual1": 0.2275543961, "E_opt_LUMO": -4.660623042241355, "LQual2": 0.102399478245, "UsedE1": 1.56171284635, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.22222222222, "KS_gap": 1.1177818648865157, "DBScreen": 1, "KS_LUMO": -3.6232199456952583}


unique_id: c0873c4bfd5b43d7fd0135040d876943
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3902996823125022, "E_LUMO": -2.294812492361416, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.148271584127315, "E_gap": 3.853459091765899, "KS_HOMO": -4.840726599410536, "E_HOMO": -6.148271584127315, "LQual1": 0.248018019019, "E_opt_LUMO": -4.7579719018148126, "LQual2": 0.115408384656, "UsedE1": 1.39013452915, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.14904679376, "KS_gap": 1.3967475589643228, "DBScreen": 1, "KS_LUMO": -3.4439790404462136}


unique_id: de216ca6bcec76bf9d26e196c942627b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6133417542904454, "E_LUMO": -2.426829322465096, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.470911610619737, "E_gap": 4.044082288154641, "KS_HOMO": -5.185743010114528, "E_HOMO": -6.470911610619737, "LQual1": 0.162463821761, "E_opt_LUMO": -4.857569856329292, "LQual2": 0.0657716439709, "UsedE1": 1.61248374512, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.47011952191, "KS_gap": 1.4826451627977697, "DBScreen": 1, "KS_LUMO": -3.7030978473167586}


unique_id: 6876032fd82c84ccfbbf39d7d4bc733a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.1757390455688892, "E_LUMO": -2.2468339104807455, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.0083829635643724, "E_gap": 2.761549053083627, "KS_HOMO": -4.08588877658511, "E_HOMO": -5.008382963564372, "LQual1": 0.415348882072, "E_opt_LUMO": -3.832643917995483, "LQual2": 0.411999294314, "UsedE1": 1.17535545024, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.0081300813, "KS_gap": 0.7479001372471026, "DBScreen": 1, "KS_LUMO": -3.337988639338007}


unique_id: cd8ef261b71ed4d694337f0dc8f2dedd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5353335271930746, "E_LUMO": -2.419799590884054, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.451751901025432, "E_gap": 4.031952310141378, "KS_HOMO": -5.322474465969318, "E_HOMO": -6.451751901025432, "LQual1": 0.167304471391, "E_opt_LUMO": -4.916418373832357, "LQual2": 0.0682710181645, "UsedE1": 1.53465346535, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.45059288538, "KS_gap": 1.587257723197085, "DBScreen": 1, "KS_LUMO": -3.735216742772233}


unique_id: 1477b6d1ff2940dd5637b1ff0c5b6038
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6318842308662624, "E_LUMO": -2.279771548789199, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4874485261940436, "E_gap": 4.207676977404844, "KS_HOMO": -5.330139660698026, "E_HOMO": -6.4874485261940436, "LQual1": 0.158860409767, "E_opt_LUMO": -4.855564295327781, "LQual2": 0.063928503608, "UsedE1": 1.63157894737, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.48496993988, "KS_gap": 1.785963828895413, "DBScreen": 1, "KS_LUMO": -3.544175831802613}


unique_id: e65889dc1691abd451f97b256f752c81
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.485414936442794, "E_LUMO": -2.262879079918548, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5868890459880731, "E_gap": 3.324009966069525, "KS_HOMO": -4.520336086230462, "E_HOMO": -5.586889045988073, "LQual1": 0.411412267649, "E_opt_LUMO": -4.101474109545279, "LQual2": 0.259123371802, "UsedE1": 1.48502994012, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58770806658, "KS_gap": 1.0795874295620225, "DBScreen": 1, "KS_LUMO": -3.4407486566684398}


unique_id: 83affae7de7fb3f8d748c21c82d9fedb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3711878161011555, "E_LUMO": -2.4296076447975565, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2491053467950906, "E_gap": 3.819497701997534, "KS_HOMO": -4.896689908475294, "E_HOMO": -6.2491053467950906, "LQual1": 0.219594097503, "E_opt_LUMO": -4.877917530693935, "LQual2": 0.0975776997774, "UsedE1": 1.37168141593, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.25045372051, "KS_gap": 1.2678004326303665, "DBScreen": 1, "KS_LUMO": -3.628889475844928}


unique_id: e3bfbcf4a1004c7ec30ac256ac0d698b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6650407214906409, "E_LUMO": -2.406423395005959, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.6286683070669596, "E_gap": 4.222244912061001, "KS_HOMO": -5.514402691180667, "E_HOMO": -6.62866830706696, "LQual1": 0.124613566364, "E_opt_LUMO": -4.963627585576319, "LQual2": 0.0474335510677, "UsedE1": 1.6644295302, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.62711864407, "KS_gap": 1.8448210723240446, "DBScreen": 1, "KS_LUMO": -3.6695816188566224}


unique_id: 28fc27c359a9bc1030356fb25e946d82
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4068717053927458, "E_LUMO": -2.070897499276498, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4333016075944442, "E_gap": 3.3624041083179463, "KS_HOMO": -4.217492656358293, "E_HOMO": -5.433301607594444, "LQual1": 0.451728592825, "E_opt_LUMO": -4.0264299022016985, "LQual2": 0.315117123221, "UsedE1": 1.40749148695, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.43352601156, "KS_gap": 0.9841681433454754, "DBScreen": 1, "KS_LUMO": -3.2333245130128176}


unique_id: 7aeee4bd4fabeb074fcef93c8a129dd2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.2517200819448817, "E_LUMO": -2.3596060413118494, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5960752563153164, "E_gap": 3.236469215003467, "KS_HOMO": -4.495553893556628, "E_HOMO": -5.596075256315316, "LQual1": 0.408840104033, "E_opt_LUMO": -4.344355174370435, "LQual2": 0.256184484543, "UsedE1": 1.25126135217, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.59588159588, "KS_gap": 0.9836221538210639, "DBScreen": 1, "KS_LUMO": -3.511931739735564}


unique_id: 83925eb64e69d2ac9965f9c07460872b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6370696753446055, "E_LUMO": -2.114818086521268, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3080116254960785, "E_gap": 4.1931935389748105, "KS_HOMO": -5.120812149616192, "E_HOMO": -6.3080116254960785, "LQual1": 0.203629708704, "E_opt_LUMO": -4.670941950151473, "LQual2": 0.0881848012693, "UsedE1": 1.63804491413, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30912476723, "KS_gap": 1.8023845419283941, "DBScreen": 1, "KS_LUMO": -3.318427607687798}


unique_id: d90824481b9849c81020ea2421dd3cac
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3919910048654174, "E_LUMO": -2.282151454321479, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1128194735725856, "E_gap": 3.8306680192511067, "KS_HOMO": -4.8326790770792565, "E_HOMO": -6.112819473572586, "LQual1": 0.258776494845, "E_opt_LUMO": -4.720828468707168, "LQual2": 0.122501453608, "UsedE1": 1.39169472503, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.11243611584, "KS_gap": 1.4222326348911598, "DBScreen": 1, "KS_LUMO": -3.4104464421880967}


unique_id: 903f536f40371707841e7ba2a4434476
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.1987995967018605, "E_LUMO": -2.579792337051458, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.702850652567804, "E_gap": 3.123058315516346, "KS_HOMO": -4.56245550329169, "E_HOMO": -5.702850652567804, "LQual1": 0.381050163494, "E_opt_LUMO": -4.5040510558659435, "LQual2": 0.223713321793, "UsedE1": 1.19922630561, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.7032967033, "KS_gap": 0.6628370821036267, "DBScreen": 1, "KS_LUMO": -3.8996184211880633}


unique_id: 55c7ebd4b270245d49b4ba32173e6672
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3880018328846973, "E_LUMO": -2.297910660100797, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.935423646126992, "E_gap": 3.637512986026195, "KS_HOMO": -4.837448789336447, "E_HOMO": -5.935423646126992, "LQual1": 0.311693629679, "E_opt_LUMO": -4.547421813242295, "LQual2": 0.161125497277, "UsedE1": 1.38857782755, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9344773791, "KS_gap": 1.424778464063277, "DBScreen": 1, "KS_LUMO": -3.41267032527317}


unique_id: acb83bb016c5e401a819e238a17bf02e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3804030125174904, "E_LUMO": -2.2984672814080795, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.001762352726132, "E_gap": 3.7032950713180526, "KS_HOMO": -4.831423626843216, "E_HOMO": -6.001762352726132, "LQual1": 0.290788980895, "E_opt_LUMO": -4.621359340208642, "LQual2": 0.145159983205, "UsedE1": 1.38084632517, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.00323101777, "KS_gap": 1.392084767876414, "DBScreen": 1, "KS_LUMO": -3.4393388589668015}


unique_id: 4d14b1c374c16676ba513d8cd02c6ab2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5122453493407875, "E_LUMO": -2.174627039346092, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1633831316435135, "E_gap": 3.9887560922974217, "KS_HOMO": -5.040271533304058, "E_HOMO": -6.1633831316435135, "LQual1": 0.243762621682, "E_opt_LUMO": -4.651137782302726, "LQual2": 0.112641921148, "UsedE1": 1.51219512195, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16404886562, "KS_gap": 1.6458347850584198, "DBScreen": 1, "KS_LUMO": -3.3944367482456386}


unique_id: 66a289ed66e68986c1b7586459240a62
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3692724611447602, "E_LUMO": -2.334613411264172, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9838411789162365, "E_gap": 3.6492277676520644, "KS_HOMO": -4.833643087654043, "E_HOMO": -5.9838411789162365, "LQual1": 0.296602679558, "E_opt_LUMO": -4.614568717771476, "LQual2": 0.149497318326, "UsedE1": 1.36865342163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.984, "KS_gap": 1.3454240868324634, "DBScreen": 1, "KS_LUMO": -3.488219000821579}


unique_id: 6c1e0ff63fa485394f505d2caf7fb330
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.2354613921131659, "E_LUMO": -2.67138915812086, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.790278825898099, "E_gap": 3.118889667777239, "KS_HOMO": -4.614609842836592, "E_HOMO": -5.790278825898099, "LQual1": 0.356572214652, "E_opt_LUMO": -4.554817433784933, "LQual2": 0.199277858673, "UsedE1": 1.23505976096, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.78932178932, "KS_gap": 0.5935776023919788, "DBScreen": 1, "KS_LUMO": -4.0210322404446135}


unique_id: 4014226d86bc9f1e0dd97d5036661427
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.5015997280440843, "E_LUMO": -2.1318949946025896, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7172445021029716, "E_gap": 3.585349507500382, "KS_HOMO": -4.507318320002224, "E_HOMO": -5.717244502102972, "LQual1": 0.377645587706, "E_opt_LUMO": -4.215644774058887, "LQual2": 0.219887188971, "UsedE1": 1.50121065375, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71745152355, "KS_gap": 1.1783518333074903, "DBScreen": 1, "KS_LUMO": -3.328966486694734}


unique_id: c90c6772573215b1965e26a5d8d8fc69
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4830646761768094, "E_LUMO": -2.1821823671878064, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8412866179669436, "E_gap": 3.659104250779137, "KS_HOMO": -4.53762310117317, "E_HOMO": -5.841286617966944, "LQual1": 0.34047871222, "E_opt_LUMO": -4.358221941790134, "LQual2": 0.184792075261, "UsedE1": 1.48325358852, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.84249628529, "KS_gap": 1.1633137079531037, "DBScreen": 1, "KS_LUMO": -3.3743093932200665}


unique_id: 40a66cf3310b20149a504ecca7c4590e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.26856569345739, "E_LUMO": -2.315748456837923, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5480133822180733, "E_gap": 3.23226492538015, "KS_HOMO": -4.466225542077251, "E_HOMO": -5.548013382218073, "LQual1": 0.423190175198, "E_opt_LUMO": -4.279447688760683, "LQual2": 0.273367201882, "UsedE1": 1.26919140225, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.54806491885, "KS_gap": 1.0150222541094167, "DBScreen": 1, "KS_LUMO": -3.4512032879678345}


unique_id: e4eb01e45e6137640b49810ea03befb7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.1088732897312639, "E_LUMO": -2.326024587225902, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.00329007424466, "E_gap": 2.677265487018758, "KS_HOMO": -4.074923526409419, "E_HOMO": -5.00329007424466, "LQual1": 0.442618246246, "E_opt_LUMO": -3.894416784513396, "LQual2": 0.441190445452, "UsedE1": 1.1091234347, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.00323624595, "KS_gap": 0.6455466494530606, "DBScreen": 1, "KS_LUMO": -3.4293768769563586}


unique_id: f32f5b89aae1a657db962b41d6c9bfef
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3547419674741832, "E_LUMO": -2.240352096315405, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.810343866340304, "E_gap": 3.569991770024899, "KS_HOMO": -4.613594123950054, "E_HOMO": -5.810343866340304, "LQual1": 0.351117928648, "E_opt_LUMO": -4.455601898866121, "LQual2": 0.193964339616, "UsedE1": 1.35519125683, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8102189781, "KS_gap": 1.2504875283128731, "DBScreen": 1, "KS_LUMO": -3.3631065956371806}


unique_id: 2b6350c94c966d075d248bb29156e457
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3674437085070394, "E_LUMO": -2.4218307843874527, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.012651275953317, "E_gap": 3.5908204915658644, "KS_HOMO": -4.888669674568242, "E_HOMO": -6.012651275953317, "LQual1": 0.28786316887, "E_opt_LUMO": -4.645207567446278, "LQual2": 0.143002993568, "UsedE1": 1.36714443219, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.01298701299, "KS_gap": 1.3008439731668227, "DBScreen": 1, "KS_LUMO": -3.5878257014014197}


unique_id: 1b0c66b84b5dfad9c040e02195b5119d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3856005214342986, "E_LUMO": -2.291513651027458, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8610266964360562, "E_gap": 3.5695130454085984, "KS_HOMO": -4.821114740593108, "E_HOMO": -5.861026696436056, "LQual1": 0.334092159195, "E_opt_LUMO": -4.475426175001758, "LQual2": 0.179439820987, "UsedE1": 1.38547486034, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86186186186, "KS_gap": 1.4206423252213445, "DBScreen": 1, "KS_LUMO": -3.400472415371764}


unique_id: cba9ffef60fc2aebd3538d5286930040
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.384847314724425, "E_LUMO": -2.2838619306490955, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.637919237203846, "E_gap": 3.3540573065547505, "KS_HOMO": -4.513903940815095, "E_HOMO": -5.637919237203846, "LQual1": 0.400787304985, "E_opt_LUMO": -4.253071922479421, "LQual2": 0.244674185382, "UsedE1": 1.38547486034, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63804491413, "KS_gap": 1.0006562559296452, "DBScreen": 1, "KS_LUMO": -3.51324768488545}


unique_id: 6eb9274d78549e3d843c38e857daf737
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.42559164885688, "E_LUMO": -2.1287898346772636, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6221178380894798, "E_gap": 3.4933280034122163, "KS_HOMO": -4.287030764627225, "E_HOMO": -5.62211783808948, "LQual1": 0.401879423853, "E_opt_LUMO": -4.1965261892326, "LQual2": 0.247609580503, "UsedE1": 1.42528735632, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62303664921, "KS_gap": 0.9918653653082887, "DBScreen": 1, "KS_LUMO": -3.2951653993189365}


unique_id: 44f7872f7075b34a87ced44df70481aa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4031274497112918, "E_LUMO": -2.217945211802885, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8329976219647506, "E_gap": 3.6150524101618657, "KS_HOMO": -4.477210123875947, "E_HOMO": -5.832997621964751, "LQual1": 0.343172255953, "E_opt_LUMO": -4.429870172253459, "LQual2": 0.187084229858, "UsedE1": 1.40271493213, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83431952663, "KS_gap": 1.064964936399682, "DBScreen": 1, "KS_LUMO": -3.412245187476265}


unique_id: 925c1de68d20460077fb37e41c412c49
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.2896273661870055, "E_LUMO": -2.493440898238987, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6999707422133952, "E_gap": 3.2065298439744083, "KS_HOMO": -4.58419505983061, "E_HOMO": -5.699970742213395, "LQual1": 0.381570047632, "E_opt_LUMO": -4.41034337602639, "LQual2": 0.224326261874, "UsedE1": 1.28898128898, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.70096021948, "KS_gap": 0.7453532533280764, "DBScreen": 1, "KS_LUMO": -3.8388418065025336}


unique_id: 76bed62c0c97e405f25a8e36a24c1b48
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4154686799654428, "E_LUMO": -2.1765771302503936, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.719120704786178, "E_gap": 3.5425435745357845, "KS_HOMO": -4.454579716511686, "E_HOMO": -5.719120704786178, "LQual1": 0.377005107592, "E_opt_LUMO": -4.303652024820735, "LQual2": 0.219210227882, "UsedE1": 1.41552511416, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71983356449, "KS_gap": 1.0845825139989667, "DBScreen": 1, "KS_LUMO": -3.3699972025127196}


unique_id: adb7ddf6988c22871f8e3fc076133439
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4431213238274267, "E_LUMO": -2.440112489037233, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.031037912946317, "E_gap": 3.590925423909084, "KS_HOMO": -4.684062862635119, "E_HOMO": -6.031037912946317, "LQual1": 0.282910640874, "E_opt_LUMO": -4.58791658911889, "LQual2": 0.139401936753, "UsedE1": 1.44353899884, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0294599018, "KS_gap": 0.9874021762387564, "DBScreen": 1, "KS_LUMO": -3.6966606863963625}


unique_id: 5657410e092d689b3c1342c79aef6c14
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3908131248167592, "E_LUMO": -2.2761824599866713, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9169744353197302, "E_gap": 3.640791975333059, "KS_HOMO": -4.820538652070556, "E_HOMO": -5.91697443531973, "LQual1": 0.317392678708, "E_opt_LUMO": -4.526161310502971, "LQual2": 0.165607308971, "UsedE1": 1.39013452915, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91653786708, "KS_gap": 1.4512374214879458, "DBScreen": 1, "KS_LUMO": -3.36930123058261}


unique_id: f2e4e6ad8ba7af9f2c20dfe5267009eb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2605066024661937, "E_LUMO": -2.3511698661093305, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4890454632791261, "E_gap": 3.1378755971697956, "KS_HOMO": -4.526466939188152, "E_HOMO": -5.489045463279126, "LQual1": 0.437118591349, "E_opt_LUMO": -4.228538860812932, "LQual2": 0.293644989189, "UsedE1": 1.26016260163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.48859543818, "KS_gap": 0.9817648289655598, "DBScreen": 1, "KS_LUMO": -3.5447021102225924}


unique_id: 9f769cacad9c3d1199165d218ef87e5d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.394405173767268, "E_LUMO": -2.2711661181160707, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0893571182733695, "E_gap": 3.8181910001572987, "KS_HOMO": -4.82760730407251, "E_HOMO": -6.0893571182733695, "LQual1": 0.264662261845, "E_opt_LUMO": -4.694951944506101, "LQual2": 0.126568323608, "UsedE1": 1.39482564679, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0910623946, "KS_gap": 1.4413509029351652, "DBScreen": 1, "KS_LUMO": -3.3862564011373446}


unique_id: ee07317c390a78f4aa31116358bd316a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2616815136510695, "E_LUMO": -2.3313095382987967, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6290019614475568, "E_gap": 3.29769242314876, "KS_HOMO": -4.496337968516823, "E_HOMO": -5.629001961447557, "LQual1": 0.402047192384, "E_opt_LUMO": -4.367320447796487, "LQual2": 0.246740252745, "UsedE1": 1.26144455748, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62943495401, "KS_gap": 0.9849198266931367, "DBScreen": 1, "KS_LUMO": -3.511418141823686}


unique_id: 54c215619c87f8dc8b0f28a16769c561
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4879088030033927, "E_LUMO": -2.242572523339959, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6961429892801334, "E_gap": 3.4535704659401745, "KS_HOMO": -4.5530124155458545, "E_HOMO": -5.696142989280133, "LQual1": 0.382710054821, "E_opt_LUMO": -4.208234186276741, "LQual2": 0.22561375006, "UsedE1": 1.48859543818, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69630642955, "KS_gap": 1.1017995629790076, "DBScreen": 1, "KS_LUMO": -3.451212852566847}


unique_id: 90be23ea0db030cdfa88af8c397fad46
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.1798064466599953, "E_LUMO": -2.399088962930591, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4435068797404256, "E_gap": 3.0444179168098344, "KS_HOMO": -4.489844271603496, "E_HOMO": -5.443506879740426, "LQual1": 0.448936638113, "E_opt_LUMO": -4.26370043308043, "LQual2": 0.310997235596, "UsedE1": 1.17982873454, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44353899884, "KS_gap": 0.9531665338908004, "DBScreen": 1, "KS_LUMO": -3.5366777377126954}


unique_id: 179621cf27ded9de44fcfeedc42a8280
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3642257317335407, "E_LUMO": -2.2307739510267766, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7049353308094624, "E_gap": 3.474161379782686, "KS_HOMO": -4.610510247493047, "E_HOMO": -5.704935330809462, "LQual1": 0.380511088754, "E_opt_LUMO": -4.340709599075922, "LQual2": 0.223089968971, "UsedE1": 1.36413641364, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.70563961486, "KS_gap": 1.2921581314209112, "DBScreen": 1, "KS_LUMO": -3.318352116072136}


unique_id: 5e934d340ec102f64084e96daa503685
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3659482249493067, "E_LUMO": -2.5299674536810244, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3320012955950915, "E_gap": 3.802033841914067, "KS_HOMO": -4.952671394022192, "E_HOMO": -6.3320012955950915, "LQual1": 0.197825550045, "E_opt_LUMO": -4.966053070645785, "LQual2": 0.0848735424387, "UsedE1": 1.36563876652, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.33082706767, "KS_gap": 1.2307829699647233, "DBScreen": 1, "KS_LUMO": -3.721888424057469}


unique_id: 3d052333bb2e72d506638aac31f20e8b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.084475795428034, "E_LUMO": -2.457222837830386, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2098383220813957, "E_gap": 2.7526154842510095, "KS_HOMO": -4.117374648008584, "E_HOMO": -5.209838322081396, "LQual1": 0.477979512175, "E_opt_LUMO": -4.125362526653362, "LQual2": 0.395104032241, "UsedE1": 1.08486439195, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.20975609756, "KS_gap": 0.3409862567228257, "DBScreen": 1, "KS_LUMO": -3.7763883912857588}


unique_id: a6f01b41b737057bc890424197e37e4e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3458740209080133, "E_LUMO": -2.385880718003932, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7694360866328225, "E_gap": 3.3835553686288904, "KS_HOMO": -4.427669248167302, "E_HOMO": -5.7694360866328225, "LQual1": 0.362727738165, "E_opt_LUMO": -4.423562065724809, "LQual2": 0.205058181011, "UsedE1": 1.34636264929, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76890156919, "KS_gap": 0.822874677943616, "DBScreen": 1, "KS_LUMO": -3.6047945702236857}


unique_id: d27098d044665e55db7b93286c4ac444
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3694209354343911, "E_LUMO": -2.321019162222342, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8495884616623925, "E_gap": 3.5285692994400506, "KS_HOMO": -4.819220438384706, "E_HOMO": -5.8495884616623925, "LQual1": 0.337765202872, "E_opt_LUMO": -4.480167526228001, "LQual2": 0.182502166068, "UsedE1": 1.37016574586, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85074626866, "KS_gap": 1.3764953495438417, "DBScreen": 1, "KS_LUMO": -3.4427250888408643}


unique_id: 9a4354fb6ddfd204a7c8b262b8fb8e49
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3432357661540664, "E_LUMO": -2.1870399570841528, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6275271073002386, "E_gap": 3.440487150216086, "KS_HOMO": -4.57701936245512, "E_HOMO": -5.627527107300239, "LQual1": 0.401940280373, "E_opt_LUMO": -4.284291341146172, "LQual2": 0.246998785197, "UsedE1": 1.34344528711, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62729658793, "KS_gap": 1.2973532049111673, "DBScreen": 1, "KS_LUMO": -3.2796661575439527}


unique_id: 7101a5ff036e4ff255bd7d6f91c63c4a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.352998520792653, "E_LUMO": -2.524718052752405, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1489960719641203, "E_gap": 3.624278019211715, "KS_HOMO": -4.943314053672372, "E_HOMO": -6.14899607196412, "LQual1": 0.248018019019, "E_opt_LUMO": -4.795997551171467, "LQual2": 0.115408384656, "UsedE1": 1.35371179039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.14904679376, "KS_gap": 1.235359586240218, "DBScreen": 1, "KS_LUMO": -3.7079544674321543}


unique_id: a3e21ff4cad46e05e121e3a8b3b1357a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3143152104286173, "E_LUMO": -2.3162659603692646, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6937496997555854, "E_gap": 3.377483739386321, "KS_HOMO": -4.644536867268894, "E_HOMO": -5.693749699755585, "LQual1": 0.383298345798, "E_opt_LUMO": -4.379434489326968, "LQual2": 0.226269668648, "UsedE1": 1.31495227996, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69398907104, "KS_gap": 1.1821448241500154, "DBScreen": 1, "KS_LUMO": -3.462392043118878}


unique_id: 86c74f83c489bebe77b01337ec55e10e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3451988198683011, "E_LUMO": -2.1908650168958275, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5879402614762057, "E_gap": 3.3970752445803782, "KS_HOMO": -4.5739344289755035, "E_HOMO": -5.587940261476206, "LQual1": 0.411412267649, "E_opt_LUMO": -4.242741441607905, "LQual2": 0.259123371802, "UsedE1": 1.34490238612, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58770806658, "KS_gap": 1.2975318069672568, "DBScreen": 1, "KS_LUMO": -3.2764026220082467}


unique_id: ae609b77b4127e6a5e0a1d1542942e23
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.47352766947688, "E_LUMO": -2.2786748992502908, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5973588143376674, "E_gap": 3.3186839150873766, "KS_HOMO": -4.50774240512009, "E_HOMO": -5.597358814337667, "LQual1": 0.408189954232, "E_opt_LUMO": -4.123831144860787, "LQual2": 0.255447906842, "UsedE1": 1.47268408551, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.59793814433, "KS_gap": 1.0534277045359497, "DBScreen": 1, "KS_LUMO": -3.45431470058414}


unique_id: 2715d6fefa1db8108c20cacc656cd94a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2080939080500457, "E_LUMO": -2.4598818416112636, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.708825170224486, "E_gap": 3.2489433286132225, "KS_HOMO": -4.575975737954536, "E_HOMO": -5.708825170224486, "LQual1": 0.379951311465, "E_opt_LUMO": -4.50073126217444, "LQual2": 0.222455364616, "UsedE1": 1.20857699805, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.70798898072, "KS_gap": 0.9007909942162167, "DBScreen": 1, "KS_LUMO": -3.6751847437383196}


unique_id: d31ecd3ac6c5a1c9da63e2a1112f4745
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3362012668461603, "E_LUMO": -2.1412510996700576, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4688511158295796, "E_gap": 3.327600016159522, "KS_HOMO": -4.538365163344975, "E_HOMO": -5.46885111582958, "LQual1": 0.442269676213, "E_opt_LUMO": -4.132649848983419, "LQual2": 0.3010287151, "UsedE1": 1.33620689655, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4691943128, "KS_gap": 1.3269850150444586, "DBScreen": 1, "KS_LUMO": -3.211380148300516}


unique_id: fd7d6dec89e44e40bd56161f9a6a8b0c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3547909389269535, "E_LUMO": -2.5075559468547226, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0308802902238767, "E_gap": 3.523324343369154, "KS_HOMO": -4.686391847119204, "E_HOMO": -6.030880290223877, "LQual1": 0.282910640874, "E_opt_LUMO": -4.676089351296923, "LQual2": 0.139401936753, "UsedE1": 1.35519125683, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0294599018, "KS_gap": 0.9390250481613651, "DBScreen": 1, "KS_LUMO": -3.7473667989578385}


unique_id: 19a386d74b06301a9eafc426c747d76d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.341385859895695, "E_LUMO": -2.6675246686098717, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4137305998136753, "E_gap": 3.7462059312038036, "KS_HOMO": -5.009669539523241, "E_HOMO": -6.413730599813675, "LQual1": 0.177086443237, "E_opt_LUMO": -5.07234473991798, "LQual2": 0.0734051869548, "UsedE1": 1.34199134199, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.41245136187, "KS_gap": 1.1053181104181071, "DBScreen": 1, "KS_LUMO": -3.9043514291051338}


unique_id: face2bdb4ad6a23fd5ee7036db0f128d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.325809751650695, "E_LUMO": -2.2264421457168737, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5842473994144939, "E_gap": 3.35780525369762, "KS_HOMO": -4.559370169902658, "E_HOMO": -5.584247399414494, "LQual1": 0.412685684398, "E_opt_LUMO": -4.258437647763799, "LQual2": 0.260591041035, "UsedE1": 1.32620320856, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58365261814, "KS_gap": 1.2354912091452892, "DBScreen": 1, "KS_LUMO": -3.3238789607573684}


unique_id: c50088a60b9356c97277591f881bd91c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3727495973159876, "E_LUMO": -2.509792652707688, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2888729796426333, "E_gap": 3.7790803269349453, "KS_HOMO": -4.9451340466035845, "E_HOMO": -6.288872979642633, "LQual1": 0.209257680118, "E_opt_LUMO": -4.916123382326646, "LQual2": 0.0914658569548, "UsedE1": 1.37320044297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.28782287823, "KS_gap": 1.2648046708736933, "DBScreen": 1, "KS_LUMO": -3.680329375729891}


unique_id: d834167dcea4cba1c6bbe649aeef7bd4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3966580970634368, "E_LUMO": -2.2472620964840644, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0533422335668092, "E_gap": 3.806080137082745, "KS_HOMO": -4.810086252365963, "E_HOMO": -6.053342233566809, "LQual1": 0.275760419245, "E_opt_LUMO": -4.656684136503372, "LQual2": 0.134322010664, "UsedE1": 1.3963963964, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.05298013245, "KS_gap": 1.4693796369558578, "DBScreen": 1, "KS_LUMO": -3.340706615410105}


unique_id: 7be777b286bf0c8066f2696d9f22c26f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2574215740602313, "E_LUMO": -2.3732217955436, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7045845145461271, "E_gap": 3.3313627190025272, "KS_HOMO": -4.53857113489243, "E_HOMO": -5.704584514546127, "LQual1": 0.380511088754, "E_opt_LUMO": -4.447162940485896, "LQual2": 0.223089968971, "UsedE1": 1.25760649087, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.70563961486, "KS_gap": 1.035248207008225, "DBScreen": 1, "KS_LUMO": -3.503322927884205}


unique_id: a52da99bee17e54c88d47151c1f50dd1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3458800832436282, "E_LUMO": -2.177281574223798, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6140984954475925, "E_gap": 3.4368169212237945, "KS_HOMO": -4.569473023906031, "E_HOMO": -5.6140984954475925, "LQual1": 0.403079909224, "E_opt_LUMO": -4.268218412203964, "LQual2": 0.249649492164, "UsedE1": 1.34636264929, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.61458333333, "KS_gap": 1.315841786127649, "DBScreen": 1, "KS_LUMO": -3.2536312377783823}


unique_id: 56580a37d45dcda82a10182efddba75e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2827715344850503, "E_LUMO": -2.3101207986597956, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6137492475145336, "E_gap": 3.303628448854738, "KS_HOMO": -4.48658956574344, "E_HOMO": -5.613749247514534, "LQual1": 0.403079909224, "E_opt_LUMO": -4.330977713029483, "LQual2": 0.249649492164, "UsedE1": 1.28231644261, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.61458333333, "KS_gap": 1.0165635451450346, "DBScreen": 1, "KS_LUMO": -3.4700260205984055}


unique_id: f0f8e4692198b50e1c1e82ddf1b5b0fc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.476320191229206, "E_LUMO": -2.2359385349284366, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6459485015786868, "E_gap": 3.41000996665025, "KS_HOMO": -4.5208385168725185, "E_HOMO": -5.645948501578687, "LQual1": 0.397975413578, "E_opt_LUMO": -4.169628310349481, "LQual2": 0.241673779374, "UsedE1": 1.47619047619, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64674634794, "KS_gap": 1.0644556462088683, "DBScreen": 1, "KS_LUMO": -3.45638287066365}


unique_id: 57d8a8c7eb1fe8406dfa2b2f73f457e0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.0840765852833556, "E_LUMO": -2.362910695752589, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.241974932520634, "E_gap": 2.879064236768045, "KS_HOMO": -4.167587660162779, "E_HOMO": -5.241974932520634, "LQual1": 0.471360995214, "E_opt_LUMO": -4.157898347237278, "LQual2": 0.379369575181, "UsedE1": 1.08391608392, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.24248496994, "KS_gap": 0.6984270413808575, "DBScreen": 1, "KS_LUMO": -3.4691606187819213}


unique_id: 32f123ca0df10dac94409388cc32b1e7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.1123014501315538, "E_LUMO": -2.3278889189073197, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1222048989106952, "E_gap": 2.7943159800033754, "KS_HOMO": -4.09727565339592, "E_HOMO": -5.122204898910695, "LQual1": 0.490675626945, "E_opt_LUMO": -4.009903448779141, "LQual2": 0.437255296592, "UsedE1": 1.11210762332, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.1221719457, "KS_gap": 0.6493198714193338, "DBScreen": 1, "KS_LUMO": -3.4479557819765865}


unique_id: 1d88b6ee9108eab9481f0bb2cf0222f5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2080579285317299, "E_LUMO": -2.3531792689177564, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6072482089638243, "E_gap": 3.254068940046068, "KS_HOMO": -4.477455683341302, "E_HOMO": -5.607248208963824, "LQual1": 0.405582623166, "E_opt_LUMO": -4.399190280432094, "LQual2": 0.252507891197, "UsedE1": 1.20857699805, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.60621761658, "KS_gap": 0.9334200884278383, "DBScreen": 1, "KS_LUMO": -3.5440355949134634}


unique_id: 63c828f90cc8bd0a75313a3e7c2127c9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.2677889156927904, "E_LUMO": -2.5227270342297743, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6982374983258524, "E_gap": 3.175510464096078, "KS_HOMO": -4.5743537679371125, "E_HOMO": -5.698237498325852, "LQual1": 0.382134182088, "E_opt_LUMO": -4.430448582633062, "LQual2": 0.224966091068, "UsedE1": 1.26789366053, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69863013699, "KS_gap": 0.7096813898097758, "DBScreen": 1, "KS_LUMO": -3.8646723781273367}


unique_id: 67a7da63baea95a9d8896e4ded471f10
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3797560607210926, "E_LUMO": -2.390195681519458, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1848784224357587, "E_gap": 3.7946827409163006, "KS_HOMO": -4.875243562570854, "E_HOMO": -6.184878422435759, "LQual1": 0.238447979444, "E_opt_LUMO": -4.805122361714666, "LQual2": 0.109224558326, "UsedE1": 1.37931034483, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.18309859155, "KS_gap": 1.3182408260550158, "DBScreen": 1, "KS_LUMO": -3.5570027365158383}


unique_id: 8db7ba48d4125b13199cbb6bed4379c7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2711038380163018, "E_LUMO": -2.222679133145789, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.173655815602956, "E_gap": 2.950976682457167, "KS_HOMO": -4.073660870637682, "E_HOMO": -5.173655815602956, "LQual1": 0.430483481489, "E_opt_LUMO": -3.902551977586654, "LQual2": 0.36695245156, "UsedE1": 1.27049180328, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.17313150426, "KS_gap": 0.655402145242781, "DBScreen": 1, "KS_LUMO": -3.4182587253949013}


unique_id: 9f298a321394780fefb7b8c80f036c3b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.313146818883979, "E_LUMO": -2.4712602178385623, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9358178924151161, "E_gap": 3.464557674576554, "KS_HOMO": -4.742825133887236, "E_HOMO": -5.935817892415116, "LQual1": 0.311693629679, "E_opt_LUMO": -4.622671073531137, "LQual2": 0.161125497277, "UsedE1": 1.31355932203, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9344773791, "KS_gap": 1.1059645731258145, "DBScreen": 1, "KS_LUMO": -3.6368605607614217}


unique_id: bceaf71e13853d39fdde1274eb7b0f1a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3106412080686596, "E_LUMO": -2.3365950916933116, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.690187310561214, "E_gap": 3.3535922188679024, "KS_HOMO": -4.565297209288113, "E_HOMO": -5.690187310561214, "LQual1": 0.384641485046, "E_opt_LUMO": -4.379546102492554, "LQual2": 0.227682943568, "UsedE1": 1.31078224101, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 1.108420389450239, "DBScreen": 1, "KS_LUMO": -3.4568768198378743}


unique_id: dcbaddbeefffed72677a09a9fb4e691c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3688541949377395, "E_LUMO": -2.3015573893401324, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9382664909485356, "E_gap": 3.636709101608403, "KS_HOMO": -4.810111890305567, "E_HOMO": -5.938266490948536, "LQual1": 0.310745130037, "E_opt_LUMO": -4.569412296010796, "LQual2": 0.160384583245, "UsedE1": 1.36865342163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9375, "KS_gap": 1.3913496936627463, "DBScreen": 1, "KS_LUMO": -3.4187621966428208}


unique_id: dcbb6efbda28db0bc76df8302a6eaaf5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.302130177301251, "E_LUMO": -2.2438038902200788, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2977980043619937, "E_gap": 3.053994114141915, "KS_HOMO": -4.258869249562653, "E_HOMO": -5.297798004361994, "LQual1": 0.464425229732, "E_opt_LUMO": -3.9956678270607426, "LQual2": 0.357682334189, "UsedE1": 1.3025210084, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.29842931937, "KS_gap": 0.8558713694844, "DBScreen": 1, "KS_LUMO": -3.402997880078253}


unique_id: 319f3ade90ae37780f8a59ece4f52fac
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3649275486300212, "E_LUMO": -2.2110298612590213, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7772518360843605, "E_gap": 3.566221974825339, "KS_HOMO": -4.594049870165683, "E_HOMO": -5.7772518360843605, "LQual1": 0.360411844562, "E_opt_LUMO": -4.412324287454339, "LQual2": 0.202876989923, "UsedE1": 1.36563876652, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77650429799, "KS_gap": 1.2936763875977375, "DBScreen": 1, "KS_LUMO": -3.300373482567945}


unique_id: 7d86650ac8ccc1a41c45256adcf9d8c1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3499404120614145, "E_LUMO": -2.5441471680524046, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1289468180136737, "E_gap": 3.584799649961269, "KS_HOMO": -4.936737591652095, "E_HOMO": -6.128946818013674, "LQual1": 0.253316502447, "E_opt_LUMO": -4.779006405952259, "LQual2": 0.118895326148, "UsedE1": 1.34929270947, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13058419244, "KS_gap": 1.1867072000365266, "DBScreen": 1, "KS_LUMO": -3.7500303916155686}


unique_id: 18b9d07a32358bb3a624552c5f4aba29
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.1912414005241772, "E_LUMO": -2.27004746497164, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1703675738588117, "E_gap": 2.900320108887172, "KS_HOMO": -4.047363602540253, "E_HOMO": -5.170367573858812, "LQual1": 0.473299949588, "E_opt_LUMO": -3.9791261733346346, "LQual2": 0.404213424689, "UsedE1": 1.1911623439, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.17091595845, "KS_gap": 0.5744115884463334, "DBScreen": 1, "KS_LUMO": -3.4729520140939196}


unique_id: 56a1849dbbd4fea87cc1b0471504a83e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.4432637342933958, "E_LUMO": -2.3145843374874175, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6482347272645939, "E_gap": 3.3336503897771763, "KS_HOMO": -4.517965534388188, "E_HOMO": -5.648234727264594, "LQual1": 0.397274020644, "E_opt_LUMO": -4.204970992971198, "LQual2": 0.240927470584, "UsedE1": 1.44353899884, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64893617021, "KS_gap": 1.02949179942524, "DBScreen": 1, "KS_LUMO": -3.488473734962948}


unique_id: 332d3d3c721bb9ccbca939ce6948908b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.105399071095917, "E_LUMO": -2.381464299996196, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.477093226924353, "E_gap": 3.095628926928157, "KS_HOMO": -4.466762726018881, "E_HOMO": -5.477093226924353, "LQual1": 0.439868521208, "E_opt_LUMO": -4.371694155828436, "LQual2": 0.297620717173, "UsedE1": 1.10516934046, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.47794994041, "KS_gap": 0.9342782781610652, "DBScreen": 1, "KS_LUMO": -3.5324844478578155}


unique_id: 156abb6885b471ac18cf1978e15ef3b4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2854239763109945, "E_LUMO": -2.379585968542642, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5415873031142837, "E_gap": 3.1620013345716416, "KS_HOMO": -4.530909473107282, "E_HOMO": -5.541587303114284, "LQual1": 0.424837608438, "E_opt_LUMO": -4.256163326803289, "LQual2": 0.275459223535, "UsedE1": 1.28497409326, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.54228855721, "KS_gap": 1.032434620941146, "DBScreen": 1, "KS_LUMO": -3.4984748521661357}


unique_id: 2e56c31d906dfc3f93709493ee75e9f0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2535587352118682, "E_LUMO": -2.266451280802471, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.556533540711257, "E_gap": 3.290082259908786, "KS_HOMO": -4.45146535537743, "E_HOMO": -5.556533540711257, "LQual1": 0.420940300921, "E_opt_LUMO": -4.302974805499389, "LQual2": 0.270555983737, "UsedE1": 1.2537917088, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.55583437892, "KS_gap": 1.0220415101696894, "DBScreen": 1, "KS_LUMO": -3.429423845207741}


unique_id: 4cefb85836b63432a79e40e29f813d2b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2483849610246125, "E_LUMO": -2.2903635811292133, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4806658439364355, "E_gap": 3.190302262807222, "KS_HOMO": -4.300080247600698, "E_HOMO": -5.4806658439364355, "LQual1": 0.43891293114, "E_opt_LUMO": -4.232280882911823, "LQual2": 0.296266228519, "UsedE1": 1.24874118832, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.48148148148, "KS_gap": 0.9251755884589725, "DBScreen": 1, "KS_LUMO": -3.374904659141725}


unique_id: 582b89e1c1cc8966373981f221cba2c9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.387423884894588, "E_LUMO": -2.265408543754347, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9646809109516425, "E_gap": 3.6992723671972954, "KS_HOMO": -4.815073375547926, "E_HOMO": -5.9646809109516425, "LQual1": 0.302161447344, "E_opt_LUMO": -4.577257026057055, "LQual2": 0.153761188124, "UsedE1": 1.3870246085, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.96513470681, "KS_gap": 1.4429483192082833, "DBScreen": 1, "KS_LUMO": -3.3721250563396428}


unique_id: fccbbbabcdd788b689efbf88a561610b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.1908256735125633, "E_LUMO": -2.4817981944789835, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6757356240336776, "E_gap": 3.193937429554694, "KS_HOMO": -4.576613979548148, "E_HOMO": -5.675735624033678, "LQual1": 0.388765808546, "E_opt_LUMO": -4.484909950521114, "LQual2": 0.232005401874, "UsedE1": 1.1911623439, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67567567568, "KS_gap": 0.9060805083632131, "DBScreen": 1, "KS_LUMO": -3.6705334711849353}


unique_id: d8f2d4018067fb5776dfa42fa3cad27b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.170869243959146, "E_LUMO": -2.418648865321302, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.600118827517349, "E_gap": 3.181469962196047, "KS_HOMO": -4.471811795269621, "E_HOMO": -5.600118827517349, "LQual1": 0.407537439786, "E_opt_LUMO": -4.429249583558203, "LQual2": 0.254710899866, "UsedE1": 1.17091595845, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6, "KS_gap": 0.9040578304386337, "DBScreen": 1, "KS_LUMO": -3.567753964830987}


unique_id: 42251c792833fdd9d93fb754da3f49c5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2943639101895315, "E_LUMO": -2.211511019437239, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1963522600517535, "E_gap": 2.9848412406145144, "KS_HOMO": -4.065481913098312, "E_HOMO": -5.1963522600517535, "LQual1": 0.43002471761, "E_opt_LUMO": -3.901988349862222, "LQual2": 0.359278715681, "UsedE1": 1.29436325678, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19691119691, "KS_gap": 0.6796720202125472, "DBScreen": 1, "KS_LUMO": -3.3858098928857645}


unique_id: a82cc1096516f2884101cc3f9afa895e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2123859149605778, "E_LUMO": -2.605779746788812, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8538058146247067, "E_gap": 3.2480260678358945, "KS_HOMO": -4.713063537636089, "E_HOMO": -5.853805814624707, "LQual1": 0.336839522607, "E_opt_LUMO": -4.641419899664129, "LQual2": 0.181730355342, "UsedE1": 1.21212121212, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85351270553, "KS_gap": 0.934735976661222, "DBScreen": 1, "KS_LUMO": -3.7783275609748674}


unique_id: be27e9a4da83114b5e0478ddc1191361
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2831087611389194, "E_LUMO": -2.2140601220601184, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2023659203380248, "E_gap": 2.9883057982779064, "KS_HOMO": -4.097562966168344, "E_HOMO": -5.202365920338025, "LQual1": 0.435513409994, "E_opt_LUMO": -3.9192571591991054, "LQual2": 0.362108327181, "UsedE1": 1.28364389234, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.20271580989, "KS_gap": 0.6943130418233903, "DBScreen": 1, "KS_LUMO": -3.403249924344954}


unique_id: c73b096d4cfe47ca8ca790198ce269ab
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.1970879007395752, "E_LUMO": -2.3786033360564716, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5716901721727936, "E_gap": 3.193086836116322, "KS_HOMO": -4.474504449541337, "E_HOMO": -5.571690172172794, "LQual1": 0.416411497128, "E_opt_LUMO": -4.3746022714332184, "LQual2": 0.264958605834, "UsedE1": 1.19691119691, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57160963245, "KS_gap": 0.935018355769285, "DBScreen": 1, "KS_LUMO": -3.539486093772052}


unique_id: af17ce6856f19e4dab6955be8c3125b1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 0.9902856343692292, "E_LUMO": -2.403114888647451, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.0562121409166139, "E_gap": 2.6530972522691627, "KS_HOMO": -4.060888964316336, "E_HOMO": -5.056212140916614, "LQual1": 0.479225350298, "E_opt_LUMO": -4.065926506547385, "LQual2": 0.453718194556, "UsedE1": 0.990415335463, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.05621805792, "KS_gap": 0.4260869978528836, "DBScreen": 1, "KS_LUMO": -3.6348019664634528}


unique_id: d1d4f70c520d65b8cc48032cf4c9429c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.049337386411139, "E_LUMO": -2.6061160695414856, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.329034511978648, "E_gap": 2.7229184424371624, "KS_HOMO": -4.142599466776694, "E_HOMO": -5.329034511978648, "LQual1": 0.469589183321, "E_opt_LUMO": -4.279697125567509, "LQual2": 0.353327990354, "UsedE1": 1.04906937394, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.32904608789, "KS_gap": 0.20778694737613268, "DBScreen": 1, "KS_LUMO": -3.9348125194005616}


unique_id: 6dd5965b26f073fd8968ac3d9811fbb0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.265575405359641, "E_LUMO": -2.3556155362954314, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6425223277686882, "E_gap": 3.286906791473257, "KS_HOMO": -4.511708661999561, "E_HOMO": -5.642522327768688, "LQual1": 0.399392354403, "E_opt_LUMO": -4.376946922409047, "LQual2": 0.243178409334, "UsedE1": 1.26530612245, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64238410596, "KS_gap": 1.051267023756325, "DBScreen": 1, "KS_LUMO": -3.4604416382432364}


unique_id: eb976244d265025984af00ccdc7351b8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.1173058575025152, "E_LUMO": -2.3018287035993126, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1214447483498589, "E_gap": 2.8196160447505463, "KS_HOMO": -4.093634039825121, "E_HOMO": -5.121444748349859, "LQual1": 0.490683929145, "E_opt_LUMO": -4.004138890847344, "LQual2": 0.437658407769, "UsedE1": 1.11711711712, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.12115732369, "KS_gap": 0.6369185920553773, "DBScreen": 1, "KS_LUMO": -3.4567154477697435}


unique_id: 47ac91f0d60b02d847555954e95e8998
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.1932009876019265, "E_LUMO": -2.3558992634929155, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.212622626256234, "E_gap": 2.8567233627633186, "KS_HOMO": -4.107864521660271, "E_HOMO": -5.212622626256234, "LQual1": 0.477525736573, "E_opt_LUMO": -4.019421638654308, "LQual2": 0.393958732673, "UsedE1": 1.19345524543, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.21212121212, "KS_gap": 0.5196126532672678, "DBScreen": 1, "KS_LUMO": -3.588251868393003}


unique_id: fc53b4b39606ff8acaa3fcce97ac9825
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.0395313988468615, "E_LUMO": -2.472797762785831, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1894257097490026, "E_gap": 2.716627946963172, "KS_HOMO": -4.133634684787776, "E_HOMO": -5.189425709749003, "LQual1": 0.481899759894, "E_opt_LUMO": -4.149894310902141, "LQual2": 0.405339878685, "UsedE1": 1.03939647946, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.18887823586, "KS_gap": 0.3313207826097866, "DBScreen": 1, "KS_LUMO": -3.802313902177989}


unique_id: f2283ef2a72c5564f7b23a64b5ce57c7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2117655017532343, "E_LUMO": -2.2690724084040994, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1135007302220856, "E_gap": 2.844428321817986, "KS_HOMO": -4.098219763421023, "E_HOMO": -5.113500730222086, "LQual1": 0.438517799384, "E_opt_LUMO": -3.9017352284688513, "LQual2": 0.393958732673, "UsedE1": 1.21212121212, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.1131059246, "KS_gap": 0.6661625579712545, "DBScreen": 1, "KS_LUMO": -3.4320572054497682}


unique_id: f71fc50bc6c895eabc9054276dae5830
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.1025308194507488, "E_LUMO": -2.419553756687378, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4719375899700253, "E_gap": 3.052383833282647, "KS_HOMO": -4.474938347339812, "E_HOMO": -5.471937589970025, "LQual1": 0.441320862677, "E_opt_LUMO": -4.3694067705192765, "LQual2": 0.299671101914, "UsedE1": 1.10222222222, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.47268408551, "KS_gap": 0.9272841178973543, "DBScreen": 1, "KS_LUMO": -3.5476542294424576}


unique_id: c1521fd99e7af3246fd418179244360f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2590324947774434, "E_LUMO": -2.2872737100173026, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4452571555641498, "E_gap": 3.157983445546847, "KS_HOMO": -4.280713335505846, "E_HOMO": -5.44525715556415, "LQual1": 0.448467461368, "E_opt_LUMO": -4.186224660786706, "LQual2": 0.310310549882, "UsedE1": 1.25888324873, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44522144522, "KS_gap": 0.9404054518849527, "DBScreen": 1, "KS_LUMO": -3.340307883620893}


unique_id: 7ef082c5b8bd1bcd50f1b1c30e7c97ec
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.0768811049122178, "E_LUMO": -2.418685532070299, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1983067677474537, "E_gap": 2.779621235677155, "KS_HOMO": -4.139219691176018, "E_HOMO": -5.198306767747454, "LQual1": 0.480209484612, "E_opt_LUMO": -4.121425662835236, "LQual2": 0.400820013366, "UsedE1": 1.07732406603, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19806763285, "KS_gap": 0.41330949120110594, "DBScreen": 1, "KS_LUMO": -3.7259101999749125}


unique_id: 324f1c428e0a2049c3f594dba385a59c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2724687826865875, "E_LUMO": -2.322060456863028, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6139043842026695, "E_gap": 3.2918439273396416, "KS_HOMO": -4.503572046952881, "E_HOMO": -5.6139043842026695, "LQual1": 0.403079909224, "E_opt_LUMO": -4.341435601516082, "LQual2": 0.249649492164, "UsedE1": 1.27310061602, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.61458333333, "KS_gap": 1.0040087656472183, "DBScreen": 1, "KS_LUMO": -3.4995632813056625}


unique_id: 96cc1c98b92c22085ed4958414cd12cc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3231764879714092, "E_LUMO": -2.326553380991413, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6291713159191659, "E_gap": 3.3026179349277527, "KS_HOMO": -4.542140054388381, "E_HOMO": -5.629171315919166, "LQual1": 0.402047192384, "E_opt_LUMO": -4.305994827947757, "LQual2": 0.246740252745, "UsedE1": 1.32337246531, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62943495401, "KS_gap": 1.1278026843408022, "DBScreen": 1, "KS_LUMO": -3.4143373700475785}


unique_id: 9b2a6e31edae864a71dfa61d486a42c5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.0946157119333293, "E_LUMO": -2.413807719467968, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1805928027395112, "E_gap": 2.766785083271543, "KS_HOMO": -4.091174296355523, "E_HOMO": -5.180592802739511, "LQual1": 0.483290231709, "E_opt_LUMO": -4.085977090806182, "LQual2": 0.409237696205, "UsedE1": 1.09443954104, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.18095238095, "KS_gap": 0.40731855876811673, "DBScreen": 1, "KS_LUMO": -3.683855737587406}


unique_id: 35b458de590e1a585cbdb76ac31475bd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2779049818182102, "E_LUMO": -2.3389913463727225, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6890698468737355, "E_gap": 3.350078500501013, "KS_HOMO": -4.517552037352745, "E_HOMO": -5.6890698468737355, "LQual1": 0.384641485046, "E_opt_LUMO": -4.411164865055525, "LQual2": 0.227682943568, "UsedE1": 1.27835051546, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 1.0720528761087196, "DBScreen": 1, "KS_LUMO": -3.4454991612440256}


unique_id: a830a26894090f0c8a114c99e2a18c32
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.25712980762205, "E_LUMO": -2.3386141073447106, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5726147071163723, "E_gap": 3.2340005997716617, "KS_HOMO": -4.4751879721181655, "E_HOMO": -5.572614707116372, "LQual1": 0.415811123837, "E_opt_LUMO": -4.315484899494322, "LQual2": 0.264241262568, "UsedE1": 1.25760649087, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57360406091, "KS_gap": 0.999509896770908, "DBScreen": 1, "KS_LUMO": -3.4756780753472576}


unique_id: 497b78b6069146ef7db29a7f7962c31f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.1078753228382539, "E_LUMO": -2.314891383905888, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2562113921765103, "E_gap": 2.9413200082706226, "KS_HOMO": -4.199316007944623, "E_HOMO": -5.25621139217651, "LQual1": 0.468377233479, "E_opt_LUMO": -4.1483360693382565, "LQual2": 0.372813168906, "UsedE1": 1.10813226095, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.25633232016, "KS_gap": 0.7481144864499947, "DBScreen": 1, "KS_LUMO": -3.4512015214946286}


unique_id: fa3f96a822d21baea10a24e32f3ffe38
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2591217072448444, "E_LUMO": -2.552456692766782, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.796096920165155, "E_gap": 3.243640227398373, "KS_HOMO": -4.691722740202502, "E_HOMO": -5.796096920165155, "LQual1": 0.35439062218, "E_opt_LUMO": -4.536975212920311, "LQual2": 0.19720123331, "UsedE1": 1.25888324873, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.79710144928, "KS_gap": 0.9848488787035188, "DBScreen": 1, "KS_LUMO": -3.7068738614989836}


unique_id: 99dc9a36377f74b8705e1da05853805c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.0207819154808249, "E_LUMO": -2.5312778037198314, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2430621444884764, "E_gap": 2.711784340768645, "KS_HOMO": -4.138820101125535, "E_HOMO": -5.243062144488476, "LQual1": 0.471360995214, "E_opt_LUMO": -4.2222802290076515, "LQual2": 0.379369575181, "UsedE1": 1.02057613169, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.24248496994, "KS_gap": 0.2975914195542102, "DBScreen": 1, "KS_LUMO": -3.8412286815713244}


unique_id: 116c12cd017a3789705b0d5fbbca4c77
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.1721866233037872, "E_LUMO": -2.2046391962585403, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 0.9994269593892113, "E_gap": 2.794787763130671, "KS_HOMO": -4.080632489451757, "E_HOMO": -4.999426959389211, "LQual1": 0.413314241574, "E_opt_LUMO": -3.827240336085424, "LQual2": 0.413647559511, "UsedE1": 1.17202268431, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 0.999194198227, "KS_gap": 0.7541501326183107, "DBScreen": 1, "KS_LUMO": -3.3264823568334463}


unique_id: 1ff16230667ba02771ff414c9caa8a81
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.133886882577599, "E_LUMO": -2.379430166989323, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1712603094883889, "E_gap": 2.791830142499066, "KS_HOMO": -4.120046909827935, "E_HOMO": -5.171260309488389, "LQual1": 0.484974692294, "E_opt_LUMO": -4.03737342691079, "LQual2": 0.414184031564, "UsedE1": 1.13345521024, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.17091595845, "KS_gap": 0.6434726793711256, "DBScreen": 1, "KS_LUMO": -3.4765742304568095}


unique_id: 58f602569315397916b2a293d634ab40
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.1672374923859934, "E_LUMO": -2.3375372456400783, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1871326082775795, "E_gap": 2.8495953626375012, "KS_HOMO": -4.134051485931076, "E_HOMO": -5.1871326082775795, "LQual1": 0.482309402549, "E_opt_LUMO": -4.019895115891586, "LQual2": 0.406462359406, "UsedE1": 1.16760828625, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.18660287081, "KS_gap": 0.7225430707300933, "DBScreen": 1, "KS_LUMO": -3.411508415200983}


unique_id: af3bd2c62052ef029e12b641b51fe384
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3294331589409012, "E_LUMO": -2.277767985240871, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5733355313809625, "E_gap": 3.2955675461400915, "KS_HOMO": -4.486323560759957, "E_HOMO": -5.5733355313809625, "LQual1": 0.415811123837, "E_opt_LUMO": -4.243902372440061, "LQual2": 0.264241262568, "UsedE1": 1.32904608789, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57360406091, "KS_gap": 1.1233901647399196, "DBScreen": 1, "KS_LUMO": -3.3629333960200376}


unique_id: c9d954acb045e96c6b0104aacbefddc3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2881475545912053, "E_LUMO": -2.3746440973877725, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5296816931290778, "E_gap": 3.1550375957413053, "KS_HOMO": -4.516400545971915, "E_HOMO": -5.529681693129078, "LQual1": 0.42863456712, "E_opt_LUMO": -4.241534138537872, "LQual2": 0.280340833818, "UsedE1": 1.28764278297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52897657213, "KS_gap": 1.0376871693062029, "DBScreen": 1, "KS_LUMO": -3.478713376665712}


unique_id: ab6d192216955eeb9dbd9f47718b0561
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.1935990341085017, "E_LUMO": -2.3773184350391148, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4623725381543409, "E_gap": 3.085054103115226, "KS_HOMO": -4.511117828355748, "E_HOMO": -5.462372538154341, "LQual1": 0.444190144132, "E_opt_LUMO": -4.268773504045839, "LQual2": 0.303768743729, "UsedE1": 1.19345524543, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.46226415094, "KS_gap": 0.9643437311687171, "DBScreen": 1, "KS_LUMO": -3.546774097187031}


unique_id: d039baf4327caa553165a326ef0bb18b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.176504365986034, "E_LUMO": -2.4397851227106457, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5539358398651757, "E_gap": 3.11415071715453, "KS_HOMO": -4.515744641263222, "E_HOMO": -5.553935839865176, "LQual1": 0.421513823038, "E_opt_LUMO": -4.377431473879142, "LQual2": 0.271264540955, "UsedE1": 1.17647058824, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.55388471178, "KS_gap": 0.9756808483285435, "DBScreen": 1, "KS_LUMO": -3.5400637929346783}


unique_id: f81b19e8dc880844e50c042c247966e9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.0767456459313962, "E_LUMO": -2.401577094706113, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.188990171383466, "E_gap": 2.7874130766773533, "KS_HOMO": -4.1871311314307835, "E_HOMO": -5.188990171383466, "LQual1": 0.481899759894, "E_opt_LUMO": -4.11224452545207, "LQual2": 0.405339878685, "UsedE1": 1.07638888889, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.18887823586, "KS_gap": 0.4790845656224785, "DBScreen": 1, "KS_LUMO": -3.708046565808305}


unique_id: 9650bbbf5b10fa384d28ad4139305cff
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.242232965291123, "E_LUMO": -2.5078662652362027, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5874784838870255, "E_gap": 3.079612218650823, "KS_HOMO": -4.572914960693068, "E_HOMO": -5.5874784838870255, "LQual1": 0.411412267649, "E_opt_LUMO": -4.3452455185959025, "LQual2": 0.259123371802, "UsedE1": 1.24248496994, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58770806658, "KS_gap": 0.892300174075932, "DBScreen": 1, "KS_LUMO": -3.680614786617136}


unique_id: 31407a751ee0ad58e60d681845c108b9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2620816534824826, "E_LUMO": -2.4148561693907595, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5034466238757886, "E_gap": 3.088590454485029, "KS_HOMO": -4.508104329721821, "E_HOMO": -5.503446623875789, "LQual1": 0.43392704109, "E_opt_LUMO": -4.241364970393306, "LQual2": 0.288701458789, "UsedE1": 1.26144455748, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.50303030303, "KS_gap": 0.9604017722673777, "DBScreen": 1, "KS_LUMO": -3.547702557454443}


unique_id: 5f1236ade2a25204519d0028aac6bb27
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2919771017832318, "E_LUMO": -2.385072483129079, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5406445547405383, "E_gap": 3.1555720716114593, "KS_HOMO": -4.540781577145906, "E_HOMO": -5.540644554740538, "LQual1": 0.425375540166, "E_opt_LUMO": -4.2486674529573065, "LQual2": 0.276151056318, "UsedE1": 1.29166666667, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.54037267081, "KS_gap": 1.039745472014285, "DBScreen": 1, "KS_LUMO": -3.5010361051316212}


unique_id: 6f08a3f48d893d6ac7ea9982e9a781c2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.1585193436935697, "E_LUMO": -2.330999773118947, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1646000179907787, "E_gap": 2.833600244871832, "KS_HOMO": -4.098724854125012, "E_HOMO": -5.164600017990779, "LQual1": 0.485999844816, "E_opt_LUMO": -4.006080674297209, "LQual2": 0.417411157039, "UsedE1": 1.15887850467, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.16431924883, "KS_gap": 0.703251716498452, "DBScreen": 1, "KS_LUMO": -3.3954731376265603}


unique_id: 4cd6e766da9ae70e1278766414a37a5f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.1893046633634867, "E_LUMO": -2.509866960735849, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.577318592063989, "E_gap": 3.06745163132814, "KS_HOMO": -4.4077677044655985, "E_HOMO": -5.577318592063989, "LQual1": 0.414576422371, "E_opt_LUMO": -4.388013928700502, "LQual2": 0.262787958052, "UsedE1": 1.18887823586, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57760814249, "KS_gap": 0.7735742372668462, "DBScreen": 1, "KS_LUMO": -3.6341934671987524}


unique_id: 629cdf05f19bfd26209d969dcae35595
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3193208055886316, "E_LUMO": -2.3073465133225, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6576833247556806, "E_gap": 3.3503368114331806, "KS_HOMO": -4.520899208227126, "E_HOMO": -5.657683324755681, "LQual1": 0.394450354577, "E_opt_LUMO": -4.338362519167049, "LQual2": 0.237942633245, "UsedE1": 1.31914893617, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6577540107, "KS_gap": 1.1214975695895695, "DBScreen": 1, "KS_LUMO": -3.3994016386375567}


unique_id: f21ff5d44d6fac7a137b70ec1d5f62ec
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2641077602336281, "E_LUMO": -2.2672508641012428, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4717136561616826, "E_gap": 3.20446279206044, "KS_HOMO": -4.2911816214722345, "E_HOMO": -5.471713656161683, "LQual1": 0.441797924026, "E_opt_LUMO": -4.2076058959280545, "LQual2": 0.300351330608, "UsedE1": 1.26401630989, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4709371293, "KS_gap": 0.9609978622142901, "DBScreen": 1, "KS_LUMO": -3.3301837592579444}


unique_id: f8a4d18dc192445b2d284482e1f2656f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.264629685566888, "E_LUMO": -2.24054445125239, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3936016651557566, "E_gap": 3.1530572139033666, "KS_HOMO": -4.207530632098433, "E_HOMO": -5.393601665155757, "LQual1": 0.462099831847, "E_opt_LUMO": -4.128971979588869, "LQual2": 0.331668427697, "UsedE1": 1.26401630989, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.39325842697, "KS_gap": 0.9131241698967383, "DBScreen": 1, "KS_LUMO": -3.294406462201695}


unique_id: 8ff3f8ac35079bbfa15c5e08e331a41a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 0.9057745566449285, "E_LUMO": -2.5471746986020207, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1679897236568877, "E_gap": 2.620815025054867, "KS_HOMO": -4.115108515759953, "E_HOMO": -5.167989723656888, "LQual1": 0.485484815945, "E_opt_LUMO": -4.262215167011959, "LQual2": 0.415794253656, "UsedE1": 0.9057706355, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.16760828625, "KS_gap": 0.3132578880529038, "DBScreen": 1, "KS_LUMO": -3.8018506277070494}


unique_id: 283e18dae3e82b9c7d3b436aeaada821
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.655443607284269, "E_LUMO": -2.1800127953599713, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.8303460963520592, "E_gap": 4.650333300992088, "KS_HOMO": -5.396321188520125, "E_HOMO": -6.830346096352059, "LQual1": 0.0813287461734, "E_opt_LUMO": -5.17490248906779, "LQual2": 0.0287274119548, "UsedE1": 1.65554072096, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.83105022831, "KS_gap": 1.8254733194157788, "DBScreen": 1, "KS_LUMO": -3.5708478691043464}


unique_id: 8d41e55e6048283fd63a2ea214796b8d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.651351291105243, "E_LUMO": -2.335734798411181, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.9771558763121675, "E_gap": 4.641421077900986, "KS_HOMO": -5.567064103507271, "E_HOMO": -6.9771558763121675, "LQual1": 0.0598010282588, "E_opt_LUMO": -5.3258045852069245, "LQual2": 0.0201105070838, "UsedE1": 1.65113182423, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.97362110312, "KS_gap": 1.8151840538540034, "DBScreen": 1, "KS_LUMO": -3.751880049653268}


unique_id: dab275d175a56a493b38b452883e9112
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.299310000821606, "E_LUMO": -2.3478622373672806, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5029358641711497, "E_gap": 3.155073626803869, "KS_HOMO": -4.518482926911226, "E_HOMO": -5.50293586417115, "LQual1": 0.43392704109, "E_opt_LUMO": -4.203625863349544, "LQual2": 0.288701458789, "UsedE1": 1.29979035639, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.50303030303, "KS_gap": 1.0686606480258831, "DBScreen": 1, "KS_LUMO": -3.4498222788853425}


unique_id: 8b6fa81c03dd4600b3a59ad5a28e0012
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.0923751477639598, "E_LUMO": -2.4695186160402045, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2031473658303184, "E_gap": 2.733628749790114, "KS_HOMO": -4.133350440838541, "E_HOMO": -5.2031473658303184, "LQual1": 0.479338285465, "E_opt_LUMO": -4.110772218066359, "LQual2": 0.398546590576, "UsedE1": 1.09251101322, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.20271580989, "KS_gap": 0.5190701192556482, "DBScreen": 1, "KS_LUMO": -3.6142803215828927}


unique_id: 5522024496a42bc4708b306a30d103b0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6084593936752754, "E_LUMO": -2.1910501654222116, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.571993744077986, "E_gap": 4.380943578655774, "KS_HOMO": -5.090381773164659, "E_HOMO": -6.571993744077986, "LQual1": 0.137803324946, "E_opt_LUMO": -4.9635343504027105, "LQual2": 0.053565485987, "UsedE1": 1.60830090791, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.57261410788, "KS_gap": 1.5224349174546226, "DBScreen": 1, "KS_LUMO": -3.5679468557100367}


unique_id: c6c62a8452422729d7ba8968c75bf00b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5057858540800453, "E_LUMO": -2.257615255153496, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5240768725996077, "E_gap": 4.266461617446112, "KS_HOMO": -5.247805081296024, "E_HOMO": -6.524076872599608, "LQual1": 0.148799954733, "E_opt_LUMO": -5.018291018519562, "LQual2": 0.0589199820757, "UsedE1": 1.50668286756, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.52545824847, "KS_gap": 1.630637360093551, "DBScreen": 1, "KS_LUMO": -3.6171677212024727}


unique_id: 1fae45e594a04399a09f82c620f87da3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.1512521628538934, "E_LUMO": -2.456792549863053, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.522495336340171, "E_gap": 3.065702786477118, "KS_HOMO": -4.489238759181245, "E_HOMO": -5.522495336340171, "LQual1": 0.430062959956, "E_opt_LUMO": -4.3712431734862776, "LQual2": 0.282315523713, "UsedE1": 1.1513463324, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52334152334, "KS_gap": 0.9247710630095041, "DBScreen": 1, "KS_LUMO": -3.564467696171741}


unique_id: 2dcfc88a91e5c8d7955bd680a1767e89
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5654538566286647, "E_LUMO": -2.1216663844585355, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2948906505981768, "E_gap": 4.173224266139641, "KS_HOMO": -4.651133818935569, "E_HOMO": -6.294890650598177, "LQual1": 0.207085297081, "E_opt_LUMO": -4.729436793969512, "LQual2": 0.0901823067935, "UsedE1": 1.56565656566, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.2962962963, "KS_gap": 1.1663665741590563, "DBScreen": 1, "KS_LUMO": -3.4847672447765126}


unique_id: 7c6bbb8640cc247ee993ae5a26e48ebc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2652915106899627, "E_LUMO": -2.2967626620553574, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5914365300349118, "E_gap": 3.2946738679795544, "KS_HOMO": -4.467216062086693, "E_HOMO": -5.591436530034912, "LQual1": 0.410133341379, "E_opt_LUMO": -4.326145019344949, "LQual2": 0.25765634914, "UsedE1": 1.26530612245, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.5917843389, "KS_gap": 1.077465842198868, "DBScreen": 1, "KS_LUMO": -3.3897502198878247}


unique_id: c921fe940bc7b6fb5542415b616f4baf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.602454911622658, "E_LUMO": -2.1805670890424835, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3984416413471763, "E_gap": 4.217874552304693, "KS_HOMO": -5.0878360477488025, "E_HOMO": -6.398441641347176, "LQual1": 0.180496480124, "E_opt_LUMO": -4.795986729724518, "LQual2": 0.0752553872774, "UsedE1": 1.60206718346, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.39845261122, "KS_gap": 1.558715123042551, "DBScreen": 1, "KS_LUMO": -3.5291209247062514}


unique_id: a7907288c81e2fadf9ee4b40c79f1a18
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.241260936456456, "E_LUMO": -2.41537535761654, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.408620338790115, "E_gap": 2.993244981173575, "KS_HOMO": -4.553594730291933, "E_HOMO": -5.408620338790115, "LQual1": 0.45804408747, "E_opt_LUMO": -4.167359402333659, "LQual2": 0.325063545947, "UsedE1": 1.24124124124, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.40909090909, "KS_gap": 1.051812606496763, "DBScreen": 1, "KS_LUMO": -3.50178212379517}


unique_id: ce1294bdfe5db12e6c87350835a3457d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5744425158743525, "E_LUMO": -2.192234451275908, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.258171401462846, "E_gap": 4.065936950186938, "KS_HOMO": -5.081033641268553, "E_HOMO": -6.258171401462846, "LQual1": 0.21730346926, "E_opt_LUMO": -4.6837288855884935, "LQual2": 0.0962093585677, "UsedE1": 1.57360406091, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.25865209472, "KS_gap": 1.5482394312299244, "DBScreen": 1, "KS_LUMO": -3.5327942100386283}


unique_id: e88b210de37ab04f13b7bacc24ff254c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.2815076516665158, "E_LUMO": -2.16315744141275, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.099565381204684, "E_gap": 2.936407939791934, "KS_HOMO": -4.041994649793142, "E_HOMO": -5.099565381204684, "LQual1": 0.398988112725, "E_opt_LUMO": -3.818057729538168, "LQual2": 0.362950476737, "UsedE1": 1.28099173554, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.09929078014, "KS_gap": 0.7083325750570126, "DBScreen": 1, "KS_LUMO": -3.333662074736129}


unique_id: efb5c1a71e6dc43409f0d09e8918ed80
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.1647002722070283, "E_LUMO": -2.4356554566167006, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.523012616274059, "E_gap": 3.0873571596573584, "KS_HOMO": -4.496475886461521, "E_HOMO": -5.523012616274059, "LQual1": 0.430062959956, "E_opt_LUMO": -4.358312344067031, "LQual2": 0.282315523713, "UsedE1": 1.16431924883, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52334152334, "KS_gap": 0.9676307724600672, "DBScreen": 1, "KS_LUMO": -3.528845114001454}


unique_id: b5cec4bc6eec12af89921d2d147c17a2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.1210757542604597, "E_LUMO": -2.5424934812032234, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6068827763908757, "E_gap": 3.0643892951876524, "KS_HOMO": -4.573821832285829, "E_HOMO": -5.606882776390876, "LQual1": 0.405582623166, "E_opt_LUMO": -4.485807022130416, "LQual2": 0.252507891197, "UsedE1": 1.12115732369, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.60621761658, "KS_gap": 0.8943661235207494, "DBScreen": 1, "KS_LUMO": -3.67945570876508}


unique_id: f0aa692ec02252aea9f2df1fcc349ce4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.112107902628395, "E_LUMO": -2.3819263991306343, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.0924391951007237, "E_gap": 2.7105127959700894, "KS_HOMO": -4.103962158309822, "E_HOMO": -5.092439195100724, "LQual1": 0.481499206607, "E_opt_LUMO": -3.9803312924723286, "LQual2": 0.44072709637, "UsedE1": 1.11210762332, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.09251101322, "KS_gap": 0.6646025323622142, "DBScreen": 1, "KS_LUMO": -3.439359625947608}


unique_id: a3297b809ead49e70c76f675278cbfa7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.135340467895503, "E_LUMO": -2.3510862825257846, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.141156471714794, "E_gap": 2.7900701891890094, "KS_HOMO": -4.074219577122787, "E_HOMO": -5.141156471714794, "LQual1": 0.489242301729, "E_opt_LUMO": -4.005816003819291, "LQual2": 0.428876114499, "UsedE1": 1.13553113553, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.14075436983, "KS_gap": 0.6315642378991284, "DBScreen": 1, "KS_LUMO": -3.4426553392236587}


unique_id: e3e416d7c3cd45ddb447e5677b20cea2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.0887794391483112, "E_LUMO": -2.331784295330408, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 0.9886393408944514, "E_gap": 2.6568550455640434, "KS_HOMO": -4.0791525768888555, "E_HOMO": -4.988639340894451, "LQual1": 0.438972174025, "E_opt_LUMO": -3.89985990174614, "LQual2": 0.443928311474, "UsedE1": 1.08867427568, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 0.988835725678, "KS_gap": 0.7240172608266375, "DBScreen": 1, "KS_LUMO": -3.355135316062218}


unique_id: a8977c4cd5dd483dce1afc38d7ce099f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5434585778073142, "E_LUMO": -2.1250997738641217, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0456323085115855, "E_gap": 3.9205325346474638, "KS_HOMO": -4.652122978131055, "E_HOMO": -6.0456323085115855, "LQual1": 0.277822048719, "E_opt_LUMO": -4.502173730704271, "LQual2": 0.13577432381, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.04620462046, "KS_gap": 1.2024618795618953, "DBScreen": 1, "KS_LUMO": -3.4496610985691594}


unique_id: a8b13e05c627d62cb66bfbd254f801c5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.1492568445976303, "E_LUMO": -2.321107778824171, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1261417084033383, "E_gap": 2.8050339295791673, "KS_HOMO": -4.068516913474268, "E_HOMO": -5.126141708403338, "LQual1": 0.478420514554, "E_opt_LUMO": -3.976884863805708, "LQual2": 0.424791118164, "UsedE1": 1.14921223355, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.12624886467, "KS_gap": 0.6825330964982457, "DBScreen": 1, "KS_LUMO": -3.385983816976022}


unique_id: 8a95ea20dc5d6a312a406f3693ad81dc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6457852720765231, "E_LUMO": -2.1796063761676123, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.732501789294588, "E_gap": 4.552895413126976, "KS_HOMO": -5.356701698399845, "E_HOMO": -6.732501789294588, "LQual1": 0.101019009524, "E_opt_LUMO": -5.086716517218065, "LQual2": 0.0369859921967, "UsedE1": 1.64674634794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.73127753304, "KS_gap": 1.817071875788125, "DBScreen": 1, "KS_LUMO": -3.5396298226117198}


unique_id: 5097dfe68641217821de37d643a19731
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.176847996541028, "E_LUMO": -2.4541467216940873, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4229025495428687, "E_gap": 2.9687558278487813, "KS_HOMO": -4.521925016909035, "E_HOMO": -5.422902549542869, "LQual1": 0.454197134373, "E_opt_LUMO": -4.246054553001841, "LQual2": 0.319036858096, "UsedE1": 1.17647058824, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.42365097589, "KS_gap": 0.9707580218100484, "DBScreen": 1, "KS_LUMO": -3.551166995098986}


unique_id: 49f8981015c037b4ba1e7f48fae8096a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.1747995453529256, "E_LUMO": -2.4118139616957706, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5134221863836501, "E_gap": 3.1016082246878796, "KS_HOMO": -4.4763918039118655, "E_HOMO": -5.51342218638365, "LQual1": 0.431730344773, "E_opt_LUMO": -4.3386226410307245, "LQual2": 0.28515092933, "UsedE1": 1.17535545024, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51404151404, "KS_gap": 0.9926251986977443, "DBScreen": 1, "KS_LUMO": -3.483766605214121}


unique_id: ddc30285a9f671f44d73821f18afc001
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.177033846675613, "E_LUMO": -2.3543302025282173, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2441784172813186, "E_gap": 2.8898482147531013, "KS_HOMO": -4.278165864645266, "E_HOMO": -5.244178417281319, "LQual1": 0.471094114001, "E_opt_LUMO": -4.067144570605706, "LQual2": 0.378774864241, "UsedE1": 1.17758784425, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.24373119358, "KS_gap": 0.8808651904624312, "DBScreen": 1, "KS_LUMO": -3.397300674182835}


unique_id: 6e98cf615b32232c204757ba46aa7e5c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.0719500396694457, "E_LUMO": -2.4787491180970846, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4356564377103496, "E_gap": 2.956907319613265, "KS_HOMO": -4.479693284705623, "E_HOMO": -5.43565643771035, "LQual1": 0.451279669414, "E_opt_LUMO": -4.363706398040904, "LQual2": 0.314440027721, "UsedE1": 1.07173725151, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.43518518519, "KS_gap": 0.9262408359008898, "DBScreen": 1, "KS_LUMO": -3.553452448804733}


unique_id: 154a808b84200342ccdec4ce5dbeeccd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.181909300967959, "E_LUMO": -2.392156256297767, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4931990393383785, "E_gap": 3.1010427830406115, "KS_HOMO": -4.4679940200133075, "E_HOMO": -5.4931990393383785, "LQual1": 0.435939106451, "E_opt_LUMO": -4.311289738370419, "LQual2": 0.291797950285, "UsedE1": 1.18207816969, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.49397590361, "KS_gap": 1.002641096451864, "DBScreen": 1, "KS_LUMO": -3.4653529235614435}


unique_id: 286904e1e430daa8a51c5d54f66f141b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4053322693804375, "E_LUMO": -2.3003936511976235, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1616384968571083, "E_gap": 3.861244845659485, "KS_HOMO": -4.59347079068045, "E_HOMO": -6.161638496857108, "LQual1": 0.244852474258, "E_opt_LUMO": -4.756306227476671, "LQual2": 0.113343000181, "UsedE1": 1.40589569161, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16027874564, "KS_gap": 0.9420638032931978, "DBScreen": 1, "KS_LUMO": -3.651406987387252}


unique_id: ed3e371b25b24c9eceac60e780ab887e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4633397607137795, "E_LUMO": -2.2628245529460855, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0918966129454475, "E_gap": 3.829072059999362, "KS_HOMO": -4.600642138128825, "E_HOMO": -6.0918966129454475, "LQual1": 0.264662261845, "E_opt_LUMO": -4.628556852231668, "LQual2": 0.126568323608, "UsedE1": 1.4639905549, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0910623946, "KS_gap": 1.0150580182552433, "DBScreen": 1, "KS_LUMO": -3.585584119873582}


unique_id: a77364fc16aaa1b4a50eade6a04b0b65
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.125020795156388, "E_LUMO": -2.476492788339101, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4124362859638495, "E_gap": 2.9359434976247485, "KS_HOMO": -4.510740552383528, "E_HOMO": -5.4124362859638495, "LQual1": 0.457202801257, "E_opt_LUMO": -4.2874154908074615, "LQual2": 0.323729080245, "UsedE1": 1.12522686025, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.41230068337, "KS_gap": 0.9547379243274903, "DBScreen": 1, "KS_LUMO": -3.5560026280560373}


unique_id: a7cc0b25313ff940fdc9077f4512f216
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.582003784294784, "E_LUMO": -2.32995348651707, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5034497668608537, "E_gap": 4.173496280343784, "KS_HOMO": -5.163603836909836, "E_HOMO": -6.503449766860854, "LQual1": 0.153806356513, "E_opt_LUMO": -4.92144598256607, "LQual2": 0.0613985052209, "UsedE1": 1.58163265306, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.50505050505, "KS_gap": 1.4568693636136527, "DBScreen": 1, "KS_LUMO": -3.706734473296183}


unique_id: 7b35684cb41a5a86ded51a8979bca86f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.378029651733641, "E_LUMO": -2.207008672883944, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8289754697962053, "E_gap": 3.621966796912261, "KS_HOMO": -4.376356051602163, "E_HOMO": -5.828975469796205, "LQual1": 0.344964202248, "E_opt_LUMO": -4.450945818062564, "LQual2": 0.188617523487, "UsedE1": 1.37777777778, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.82890855457, "KS_gap": 0.8865382256782355, "DBScreen": 1, "KS_LUMO": -3.4898178259239274}


unique_id: 270d483561164747b4bcd2bb39dceb71
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4820280879263237, "E_LUMO": -2.241638034606922, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.228117069658083, "E_gap": 3.986479035051161, "KS_HOMO": -5.057349671760984, "E_HOMO": -6.228117069658083, "LQual1": 0.226446657494, "E_opt_LUMO": -4.746088981731759, "LQual2": 0.1017183776, "UsedE1": 1.48148148148, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.22621184919, "KS_gap": 1.4901629548952529, "DBScreen": 1, "KS_LUMO": -3.567186716865731}


unique_id: 78641dff4948bb9f381f34d6e2df2601
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.594842728135518, "E_LUMO": -2.179953526128429, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.354434714447393, "E_gap": 4.174481188318964, "KS_HOMO": -5.079194723153158, "E_HOMO": -6.354434714447393, "LQual1": 0.191877341886, "E_opt_LUMO": -4.759591986311875, "LQual2": 0.0815478703016, "UsedE1": 1.59383033419, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.35294117647, "KS_gap": 1.5771272293612029, "DBScreen": 1, "KS_LUMO": -3.502067493791955}


unique_id: 39f6b88035f66db2f54d470dc6ed6b68
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4415186338837884, "E_LUMO": -2.243865856821685, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9098636491227126, "E_gap": 3.6659977923010274, "KS_HOMO": -4.599529305995935, "E_HOMO": -5.909863649122713, "LQual1": 0.3191857109, "E_opt_LUMO": -4.468345015238924, "LQual2": 0.16705768256, "UsedE1": 1.44186046512, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91063174114, "KS_gap": 1.076939187691837, "DBScreen": 1, "KS_LUMO": -3.5225901183040977}


unique_id: 3d146a2902bae5dce373cc64e9aefab3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.36958625438524, "E_LUMO": -2.28413713599889, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.934402131357615, "E_gap": 3.650264995358725, "KS_HOMO": -4.582457412317229, "E_HOMO": -5.934402131357615, "LQual1": 0.311693629679, "E_opt_LUMO": -4.564815876972375, "LQual2": 0.161125497277, "UsedE1": 1.37016574586, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9344773791, "KS_gap": 0.9888790925806816, "DBScreen": 1, "KS_LUMO": -3.5935783197365474}


unique_id: c8570326b58a736bbd20c5fd229f3c37
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.0466301965911953, "E_LUMO": -2.4377701337305098, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2222945914277261, "E_gap": 2.7845244576972163, "KS_HOMO": -4.172098931040194, "E_HOMO": -5.222294591427726, "LQual1": 0.475412108209, "E_opt_LUMO": -4.175664394836531, "LQual2": 0.388764417519, "UsedE1": 1.04641350211, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.22287968442, "KS_gap": 0.6858004336733572, "DBScreen": 1, "KS_LUMO": -3.486298497366837}


unique_id: 71c56c8e9e67b75932d23bab4f69048e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.0420397080515613, "E_LUMO": -2.411882276278675, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.084650662985041, "E_gap": 2.672768386706366, "KS_HOMO": -4.082151713452067, "E_HOMO": -5.084650662985041, "LQual1": 0.482579603476, "E_opt_LUMO": -4.04261095493348, "LQual2": 0.444829424817, "UsedE1": 1.04201680672, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.08486439195, "KS_gap": 0.6098831319583762, "DBScreen": 1, "KS_LUMO": -3.4722685814936907}


unique_id: 663bc3020acba56dd80d206bc53850f3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.3770851369133652, "E_LUMO": -2.1985822776529176, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6957544679314651, "E_gap": 3.4971721902785475, "KS_HOMO": -4.343004034632379, "E_HOMO": -5.695754467931465, "LQual1": 0.382710054821, "E_opt_LUMO": -4.3186693310181, "LQual2": 0.22561375006, "UsedE1": 1.37777777778, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69630642955, "KS_gap": 0.8968323650191969, "DBScreen": 1, "KS_LUMO": -3.4461716696131823}


unique_id: f2f9af0fbcf359a551633a752224b0b5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5340599886043265, "E_LUMO": -2.059218563665013, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9423326554352798, "E_gap": 3.883114091770267, "KS_HOMO": -4.625956337168938, "E_HOMO": -5.94233265543528, "LQual1": 0.308797759442, "E_opt_LUMO": -4.408272666830953, "LQual2": 0.158881427842, "UsedE1": 1.53465346535, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.94357366771, "KS_gap": 1.222921232050806, "DBScreen": 1, "KS_LUMO": -3.4030351051181316}


unique_id: ecf2edbac67f7711f2405061f98d5424
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5167629903595525, "E_LUMO": -2.065259103362564, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8599924701670716, "E_gap": 3.7947333668045076, "KS_HOMO": -4.627217481140282, "E_HOMO": -5.859992470167072, "LQual1": 0.335005456708, "E_opt_LUMO": -4.343229479807519, "LQual2": 0.180200515826, "UsedE1": 1.51589242054, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85907046477, "KS_gap": 1.2285204679032158, "DBScreen": 1, "KS_LUMO": -3.3986970132370664}


unique_id: caa010ededc0fc5cdcc145116a3b42aa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6866580535926232, "E_LUMO": -2.457355553093862, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 3.1107460976287484, "E_gap": 4.653390544534886, "KS_HOMO": -5.74303323957744, "E_HOMO": -7.110746097628748, "LQual1": 0.0404740462897, "E_opt_LUMO": -5.424088044036125, "LQual2": 0.0130071834245, "UsedE1": 1.68707482993, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 3.11166875784, "KS_gap": 1.8873612343009056, "DBScreen": 1, "KS_LUMO": -3.8556720052765345}


unique_id: d42b7bd029eda81d13ea851ad156a6c5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.512693078338998, "E_LUMO": -1.9963259337099544, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6916492673805124, "E_gap": 3.695323333670558, "KS_HOMO": -4.57916145819367, "E_HOMO": -5.691649267380512, "LQual1": 0.383949441779, "E_opt_LUMO": -4.178956189041514, "LQual2": 0.226963661955, "UsedE1": 1.51219512195, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69167803547, "KS_gap": 1.260012656403497, "DBScreen": 1, "KS_LUMO": -3.3191488017901727}


unique_id: 35eaf5b8b12cf47632c70cc639300c07
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.69005778540361, "E_LUMO": -2.6100872879381996, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 3.2327528704452106, "E_gap": 4.622665582507011, "KS_HOMO": -5.9118107066014325, "E_HOMO": -7.232752870445211, "LQual1": 0.0317890172951, "E_opt_LUMO": -5.542695085041601, "LQual2": 0.00983152268764, "UsedE1": 1.689373297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 3.2333767927, "KS_gap": 1.8780626210345464, "DBScreen": 1, "KS_LUMO": -4.033748085566886}


unique_id: 2f91df138b86215ce94af085dd513956
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4215778173270337, "E_LUMO": -2.1328446291699947, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8493717373622758, "E_gap": 3.716527108192281, "KS_HOMO": -4.61970360189228, "E_HOMO": -5.849371737362276, "LQual1": 0.337765202872, "E_opt_LUMO": -4.427793920035242, "LQual2": 0.182502166068, "UsedE1": 1.42201834862, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85074626866, "KS_gap": 1.16758686914654, "DBScreen": 1, "KS_LUMO": -3.4521167327457403}


unique_id: 9f6922fb7d8d4f50af190ed8c5412b1b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4894128400982254, "E_LUMO": -2.2155566223862024, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.024755248331303, "E_gap": 3.8091986259451005, "KS_HOMO": -4.697131084656118, "E_HOMO": -6.024755248331303, "LQual1": 0.283919274876, "E_opt_LUMO": -4.5353424082330775, "LQual2": 0.140127900181, "UsedE1": 1.48859543818, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.02614379085, "KS_gap": 1.1075108571850611, "DBScreen": 1, "KS_LUMO": -3.589620227471057}


unique_id: 3157e89a9d92c0c3581db19a4cb0bde2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6529445455234963, "E_LUMO": -2.0906040279115814, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.8039823126675856, "E_gap": 4.713378284756004, "KS_HOMO": -5.383102827828986, "E_HOMO": -6.803982312667586, "LQual1": 0.0857531896469, "E_opt_LUMO": -5.151037767144089, "LQual2": 0.0305668627612, "UsedE1": 1.65333333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.80542986425, "KS_gap": 1.8208880942637866, "DBScreen": 1, "KS_LUMO": -3.5622147335651992}


unique_id: 3da25df81420804f89e0b8d8b1f3257c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6175359722482199, "E_LUMO": -2.4594013691693135, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.807772733279876, "E_gap": 4.348371364110562, "KS_HOMO": -5.244191897066553, "E_HOMO": -6.807772733279876, "LQual1": 0.0857531896469, "E_opt_LUMO": -5.190236761031656, "LQual2": 0.0305668627612, "UsedE1": 1.61668839635, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.80542986425, "KS_gap": 1.4009399329288708, "DBScreen": 1, "KS_LUMO": -3.8432519641376826}


unique_id: acd23ecdddb164bceb3a083371bfe2d2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5337808567132925, "E_LUMO": -2.505215919181751, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.76098729569253, "E_gap": 4.255771376510779, "KS_HOMO": -5.3854698482334635, "E_HOMO": -6.76098729569253, "LQual1": 0.0944279460444, "E_opt_LUMO": -5.227206438979238, "LQual2": 0.0341920546564, "UsedE1": 1.53465346535, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.76169265033, "KS_gap": 1.502017959827811, "DBScreen": 1, "KS_LUMO": -3.8834518884056526}


unique_id: d79689add0024f0d2a8567cc11c4b878
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.543070539498558, "E_LUMO": -2.4027100645289465, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.509267727738802, "E_gap": 4.1065576632098555, "KS_HOMO": -4.789050872247766, "E_HOMO": -6.509267727738802, "LQual1": 0.152515536891, "E_opt_LUMO": -4.966197188240244, "LQual2": 0.0607602219548, "UsedE1": 1.54228855721, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.51012145749, "KS_gap": 1.0174089013163004, "DBScreen": 1, "KS_LUMO": -3.7716419709314657}


unique_id: 5eefc317cd6a87c8b50c510d3cbe8536
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6492726330511687, "E_LUMO": -2.26790189545693, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.947236927572817, "E_gap": 4.679335032115887, "KS_HOMO": -5.558282763687351, "E_HOMO": -6.947236927572817, "LQual1": 0.0639902651637, "E_opt_LUMO": -5.297964294521648, "LQual2": 0.0217257271241, "UsedE1": 1.64893617021, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.94536817102, "KS_gap": 1.8119393738127356, "DBScreen": 1, "KS_LUMO": -3.7463433898746152}


unique_id: 41fd5f15919903366c4e1d5e83128ae4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.501931727270403, "E_LUMO": -2.1748077264435324, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5068458984678728, "E_gap": 4.33203817202434, "KS_HOMO": -5.240110124253198, "E_HOMO": -6.506845898467873, "LQual1": 0.153806356513, "E_opt_LUMO": -5.00491417119747, "LQual2": 0.0613985052209, "UsedE1": 1.50121065375, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.50505050505, "KS_gap": 1.6297561657552304, "DBScreen": 1, "KS_LUMO": -3.610353958497968}


unique_id: 272b65d2c2d587db5c0bea4e93e89f81
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6093483662400558, "E_LUMO": -2.111610521885723, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.544468439476873, "E_gap": 4.43285791759115, "KS_HOMO": -5.093214419575258, "E_HOMO": -6.544468439476873, "LQual1": 0.143889204669, "E_opt_LUMO": -4.935120073236817, "LQual2": 0.056511324737, "UsedE1": 1.61038961039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.54620123203, "KS_gap": 1.5342028110849113, "DBScreen": 1, "KS_LUMO": -3.5590116084903465}


unique_id: d03e63ecfbdcbabe332605a7fe363e32
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6409598746347456, "E_LUMO": -2.160655665432955, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.658790463667401, "E_gap": 4.498134798234446, "KS_HOMO": -5.313630508818608, "E_HOMO": -6.658790463667401, "LQual1": 0.116900097905, "E_opt_LUMO": -5.0178305890326556, "LQual2": 0.043931810987, "UsedE1": 1.64021164021, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.66094420601, "KS_gap": 1.806352922654379, "DBScreen": 1, "KS_LUMO": -3.5072775861642294}


unique_id: ed4d1f1faff4358e36e7cbc6b629896a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6472833730700813, "E_LUMO": -2.094996441262424, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.698414136760789, "E_gap": 4.603417695498365, "KS_HOMO": -5.344840146724469, "E_HOMO": -6.698414136760789, "LQual1": 0.108942717661, "E_opt_LUMO": -5.051130763690708, "LQual2": 0.0404142339709, "UsedE1": 1.64674634794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.69565217391, "KS_gap": 1.8163991880281665, "DBScreen": 1, "KS_LUMO": -3.528440958696302}


unique_id: 6a077d01ce42da7d8be9765edd2cd97b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5679713784969636, "E_LUMO": -2.0322729877683514, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.274924828422627, "E_gap": 4.2426518406542755, "KS_HOMO": -4.654327040465528, "E_HOMO": -6.274924828422627, "LQual1": 0.21274513775, "E_opt_LUMO": -4.706953449925663, "LQual2": 0.0935049194145, "UsedE1": 1.56763590392, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.2752293578, "KS_gap": 1.1740389412414753, "DBScreen": 1, "KS_LUMO": -3.480288099224053}


unique_id: 4307447fb990b19ff4b1dbb6af73a9f5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5433110957608278, "E_LUMO": -2.046300343500093, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9133158068079865, "E_gap": 3.8670154633078937, "KS_HOMO": -4.615977364759814, "E_HOMO": -5.9133158068079865, "LQual1": 0.318303688309, "E_opt_LUMO": -4.370004711047159, "LQual2": 0.166339346793, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91358024691, "KS_gap": 1.2537002247546396, "DBScreen": 1, "KS_LUMO": -3.3622771400051747}


unique_id: f5d7f261ed1021a89996634c98bf3dff
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6339824601496957, "E_LUMO": -2.322220070823164, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.7992657965255603, "E_gap": 4.477045725702396, "KS_HOMO": -5.489981274179109, "E_HOMO": -6.79926579652556, "LQual1": 0.0869931575032, "E_opt_LUMO": -5.165283336375865, "LQual2": 0.0310790070757, "UsedE1": 1.63372859025, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.79909706546, "KS_gap": 1.7934343254870373, "DBScreen": 1, "KS_LUMO": -3.6965469486920717}


unique_id: d400beb12445f3d015e6ba11a4acea89
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5003064977794338, "E_LUMO": -2.2253572455737185, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4048810524149076, "E_gap": 4.179523806841189, "KS_HOMO": -5.181401649481459, "E_HOMO": -6.404881052414908, "LQual1": 0.179442609155, "E_opt_LUMO": -4.904574554635474, "LQual2": 0.0746712792935, "UsedE1": 1.50121065375, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.40310077519, "KS_gap": 1.6371093849552723, "DBScreen": 1, "KS_LUMO": -3.5442922645261867}


unique_id: 2015d25edb5a50bdd77f63573adfd3d2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6000694853798905, "E_LUMO": -2.1007637018693686, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.371538866519245, "E_gap": 4.270775164649876, "KS_HOMO": -5.077546787627666, "E_HOMO": -6.371538866519245, "LQual1": 0.187208848516, "E_opt_LUMO": -4.7714693811393545, "LQual2": 0.078959861108, "UsedE1": 1.6, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.37093690249, "KS_gap": 1.5531150234154505, "DBScreen": 1, "KS_LUMO": -3.5244317642122156}


unique_id: 3fc3aac417b74b67285669453c827c3a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5733464492559506, "E_LUMO": -2.1149263838423167, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.238130829650231, "E_gap": 4.1232044458079145, "KS_HOMO": -5.071276977381704, "E_HOMO": -6.238130829650231, "LQual1": 0.223033625494, "E_opt_LUMO": -4.664784380394281, "LQual2": 0.0996456681645, "UsedE1": 1.57360406091, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.23826714801, "KS_gap": 1.5469082325110208, "DBScreen": 1, "KS_LUMO": -3.524368744870683}


unique_id: ce821bd453187cb5138bb364ab5ba6ff
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5784967842149626, "E_LUMO": -2.2747885072990357, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4710753378562913, "E_gap": 4.196286830557256, "KS_HOMO": -5.152548446680248, "E_HOMO": -6.471075337856291, "LQual1": 0.162463821761, "E_opt_LUMO": -4.892578553641329, "LQual2": 0.0657716439709, "UsedE1": 1.57760814249, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.47011952191, "KS_gap": 1.446085541421965, "DBScreen": 1, "KS_LUMO": -3.7064629052582827}


unique_id: e21dd58929abefedb0e74a0e1c1b8a8d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5720399557109204, "E_LUMO": -2.0895705083485154, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2082698755333467, "E_gap": 4.118699367184831, "KS_HOMO": -4.636089306297992, "E_HOMO": -6.208269875533347, "LQual1": 0.231903241858, "E_opt_LUMO": -4.636229919822426, "LQual2": 0.10510453381, "UsedE1": 1.57160963245, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.20640569395, "KS_gap": 1.2216449682959891, "DBScreen": 1, "KS_LUMO": -3.4144443380020033}


unique_id: ef6405145e99bcde39420d65f800ffc4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.605747123664628, "E_LUMO": -2.164916418682992, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4676334945390863, "E_gap": 4.302717075856094, "KS_HOMO": -5.066939389816452, "E_HOMO": -6.467633494539086, "LQual1": 0.163670294382, "E_opt_LUMO": -4.861886370874458, "LQual2": 0.0663920629628, "UsedE1": 1.60621761658, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.46520874751, "KS_gap": 1.5687581030921125, "DBScreen": 1, "KS_LUMO": -3.498181286724339}


unique_id: 968685697deaded7a5f526407fea7eb3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.4770572337182557, "E_LUMO": -2.172351693610608, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2083243959473293, "E_gap": 4.035972702336721, "KS_HOMO": -5.0501060109376406, "E_HOMO": -6.208324395947329, "LQual1": 0.231903241858, "E_opt_LUMO": -4.731267162229074, "LQual2": 0.10510453381, "UsedE1": 1.47619047619, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.20640569395, "KS_gap": 1.4857843679359641, "DBScreen": 1, "KS_LUMO": -3.5643216430016764}


unique_id: 4071579800c99440e6fe972887fa03bc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6868714335100776, "E_LUMO": -2.397873415397271, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 3.074380498624919, "E_gap": 4.676507083227648, "KS_HOMO": -5.73642396619982, "E_HOMO": -7.074380498624919, "LQual1": 0.045114278248, "E_opt_LUMO": -5.387509065114841, "LQual2": 0.0146621404306, "UsedE1": 1.68707482993, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 3.07692307692, "KS_gap": 1.8848244562486296, "DBScreen": 1, "KS_LUMO": -3.8515995099511904}


unique_id: e33c1dad28cb10fc4d1bbbcdab51948c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.679018285079792, "E_LUMO": -2.457365330728635, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 3.00427726511316, "E_gap": 4.546911934384525, "KS_HOMO": -5.702084683145461, "E_HOMO": -7.00427726511316, "LQual1": 0.05546972938, "E_opt_LUMO": -5.325258980033368, "LQual2": 0.0184749985757, "UsedE1": 1.67794316644, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 3.00242130751, "KS_gap": 1.8842573737695392, "DBScreen": 1, "KS_LUMO": -3.817827309375922}


unique_id: 133d8d3a78e59a1e300a0d1ab475d3d7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.595328268930416, "E_LUMO": -2.0944388781139196, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.324044997180863, "E_gap": 4.229606119066943, "KS_HOMO": -5.0593577369535945, "E_HOMO": -6.324044997180863, "LQual1": 0.200072559221, "E_opt_LUMO": -4.728716728250447, "LQual2": 0.0861602795354, "UsedE1": 1.59588159588, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.32209737828, "KS_gap": 1.5669282851993347, "DBScreen": 1, "KS_LUMO": -3.49242945175426}


unique_id: 5c29572779df3c0d98e2dd4ea813ee1e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5487997969041771, "E_LUMO": -2.023587807154172, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0316157933194745, "E_gap": 4.0080279861653025, "KS_HOMO": -4.647288050553499, "E_HOMO": -6.0316157933194745, "LQual1": 0.281908381187, "E_opt_LUMO": -4.482815996415297, "LQual2": 0.138680735906, "UsedE1": 1.54806491885, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.03278688525, "KS_gap": 1.2134667192515507, "DBScreen": 1, "KS_LUMO": -3.433821331301948}


unique_id: dc2fd3100bb9e7e87af946cfecb1775c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6892069744927767, "E_LUMO": -2.569633241204656, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 3.1895655554302493, "E_gap": 4.6199323142255935, "KS_HOMO": -5.911091832171827, "E_HOMO": -7.189565555430249, "LQual1": 0.0347316129921, "E_opt_LUMO": -5.500358580937473, "LQual2": 0.010895643108, "UsedE1": 1.689373297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 3.18766066838, "KS_gap": 1.8765706540309255, "DBScreen": 1, "KS_LUMO": -4.034521178140902}


unique_id: 3bd72021d2ba934a3d3181bfabb29610
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5329114063997622, "E_LUMO": -2.454655656291834, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.737700114998802, "E_gap": 4.283044458706968, "KS_HOMO": -5.38736203249952, "E_HOMO": -6.737700114998802, "LQual1": 0.0997587169402, "E_opt_LUMO": -5.20478870859904, "LQual2": 0.0364441119145, "UsedE1": 1.53275648949, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.73730684327, "KS_gap": 1.5029149402417583, "DBScreen": 1, "KS_LUMO": -3.8844470922577616}


unique_id: 98a33f4340e0e820de0c763c5c388e87
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5075473975136902, "E_LUMO": -2.425610786097536, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.469624267120139, "E_gap": 4.044013481022603, "KS_HOMO": -5.242798301349867, "E_HOMO": -6.469624267120139, "LQual1": 0.162463821761, "E_opt_LUMO": -4.962076869606449, "LQual2": 0.0657716439709, "UsedE1": 1.50668286756, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.47011952191, "KS_gap": 1.607379405464246, "DBScreen": 1, "KS_LUMO": -3.6354188958856213}


unique_id: 4a30084c0a3f520f40ed22fe4f64a7a1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.6481600448007612, "E_LUMO": -2.3754142639534166, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.749426265205102, "E_gap": 4.374012001251685, "KS_HOMO": -5.40471157108514, "E_HOMO": -6.749426265205102, "LQual1": 0.0971228030464, "E_opt_LUMO": -5.101266220404341, "LQual2": 0.0353245033661, "UsedE1": 1.64893617021, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.74944567627, "KS_gap": 1.7922736655647133, "DBScreen": 1, "KS_LUMO": -3.6124379055204265}


unique_id: fc191495b3c8688a94526d424123ecae
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3429485002747015, "E_LUMO": -2.1480908973576334, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7423928881800066, "E_gap": 3.5943019908223732, "KS_HOMO": -4.274064946329552, "E_HOMO": -5.742392888180007, "LQual1": 0.371342255483, "E_opt_LUMO": -4.399444387905305, "LQual2": 0.213222327342, "UsedE1": 1.34344528711, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74157303371, "KS_gap": 0.7747372908227064, "DBScreen": 1, "KS_LUMO": -3.4993276555068453}


unique_id: a8b24d9bc8701acab36c1ec783121b67
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.3733267470825012, "E_LUMO": -2.565225380226707, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.354606280948019, "E_gap": 3.789380900721312, "KS_HOMO": -4.7701112884003045, "E_HOMO": -6.354606280948019, "LQual1": 0.191877341886, "E_opt_LUMO": -4.981279533865518, "LQual2": 0.0815478703016, "UsedE1": 1.37320044297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.35294117647, "KS_gap": 0.8557856969442552, "DBScreen": 1, "KS_LUMO": -3.9143255914560493}


unique_id: 102793c2519620985ee347464fc95e85
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.456163462751988, "E_LUMO": -2.1939132950508338, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0720575275224746, "E_gap": 3.878144232471641, "KS_HOMO": -4.59618337896683, "E_HOMO": -6.072057527522475, "LQual1": 0.269710604053, "E_opt_LUMO": -4.615894064770487, "LQual2": 0.13007011389, "UsedE1": 1.45539906103, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.07357859532, "KS_gap": 1.013924904825577, "DBScreen": 1, "KS_LUMO": -3.5822584741412533}


unique_id: 550a0a6cf88d5e2165b7a47f470398e7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.6461685926281007, "E_LUMO": -2.515116309537916, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.881830377562437, "E_gap": 4.366714068024521, "KS_HOMO": -5.574111101156939, "E_HOMO": -6.881830377562437, "LQual1": 0.0732138467068, "E_opt_LUMO": -5.2356617849343365, "LQual2": 0.0253886726483, "UsedE1": 1.64674634794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.88372093023, "KS_gap": 1.790821220419215, "DBScreen": 1, "KS_LUMO": -3.783289880737724}


unique_id: b4e2ed005dd997103c0ff73959164d24
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.619622369091985, "E_LUMO": -2.4133533102797173, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.76719364962446, "E_gap": 4.3538403393447425, "KS_HOMO": -5.24188655988807, "E_HOMO": -6.76719364962446, "LQual1": 0.0931307435802, "E_opt_LUMO": -5.147571280532475, "LQual2": 0.0336472363903, "UsedE1": 1.61879895561, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.76785714286, "KS_gap": 1.4003747156168083, "DBScreen": 1, "KS_LUMO": -3.841511844271262}


unique_id: 564f368b9b241e24762500cf8055dfac
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6815550429648738, "E_LUMO": -2.4011949598934734, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.956210705343892, "E_gap": 4.555015745450419, "KS_HOMO": -5.6946900159254685, "E_HOMO": -6.956210705343892, "LQual1": 0.0619160326585, "E_opt_LUMO": -5.274655662379018, "LQual2": 0.0209216271645, "UsedE1": 1.68249660787, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.95942720764, "KS_gap": 1.8809279528608172, "DBScreen": 1, "KS_LUMO": -3.8137620630646514}


unique_id: babb84ca07268ccecd72f7b2c97a537b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5363647212735714, "E_LUMO": -1.956330922542179, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9246318139191771, "E_gap": 3.968300891376998, "KS_HOMO": -4.6158752176390525, "E_HOMO": -5.924631813919177, "LQual1": 0.314562178764, "E_opt_LUMO": -4.388267092645606, "LQual2": 0.163369389616, "UsedE1": 1.5365551425, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.92546583851, "KS_gap": 1.2225342089692846, "DBScreen": 1, "KS_LUMO": -3.393341008669768}


unique_id: f6baae41459951afe3b15de5d4dd003e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.495286085106386, "E_LUMO": -2.1275309309769455, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9978397927858396, "E_gap": 3.870308861808894, "KS_HOMO": -4.677811289898399, "E_HOMO": -5.99783979278584, "LQual1": 0.292798366544, "E_opt_LUMO": -4.5025537076794535, "LQual2": 0.146635310987, "UsedE1": 1.49577804584, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.99677938808, "KS_gap": 1.1059626089612866, "DBScreen": 1, "KS_LUMO": -3.571848680937112}


unique_id: 1003519028ae65c1b1aa3525ab1363a5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.643070497234362, "E_LUMO": -2.0680930784387783, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.6227239850927617, "E_gap": 4.554630906653983, "KS_HOMO": -5.299707388415267, "E_HOMO": -6.622723985092762, "LQual1": 0.125929658084, "E_opt_LUMO": -4.9796534878584, "LQual2": 0.0480360711887, "UsedE1": 1.64238410596, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.62156448203, "KS_gap": 1.8077678173660874, "DBScreen": 1, "KS_LUMO": -3.4919395710491794}


unique_id: a3f5c927c3e1a34c24d38a8c1752df0f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5528194878430668, "E_LUMO": -2.3308997279050345, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4697721886575437, "E_gap": 4.138872460752509, "KS_HOMO": -4.782135742025545, "E_HOMO": -6.469772188657544, "LQual1": 0.162463821761, "E_opt_LUMO": -4.916952700814477, "LQual2": 0.0657716439709, "UsedE1": 1.55193992491, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.47011952191, "KS_gap": 1.0254343347154764, "DBScreen": 1, "KS_LUMO": -3.756701407310069}


unique_id: 8c26776c016c796307c79a8215426970
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4234715914460594, "E_LUMO": -2.5297391801168487, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2672468165026203, "E_gap": 3.7375076363857715, "KS_HOMO": -4.736080516016947, "E_HOMO": -6.26724681650262, "LQual1": 0.215037009002, "E_opt_LUMO": -4.843775225056561, "LQual2": 0.0948590676806, "UsedE1": 1.42365097589, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.26691042048, "KS_gap": 0.887940818287845, "DBScreen": 1, "KS_LUMO": -3.848139697729102}


unique_id: 7c264328fdf85d0ff8341976cd270b60
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.4741221748041653, "E_LUMO": -2.4161799218619535, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2041607708581523, "E_gap": 3.787980848996199, "KS_HOMO": -5.061837481817791, "E_HOMO": -6.204160770858152, "LQual1": 0.233002767005, "E_opt_LUMO": -4.730038596053987, "LQual2": 0.105790772439, "UsedE1": 1.4744351962, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.20248667851, "KS_gap": 1.4649097149233739, "DBScreen": 1, "KS_LUMO": -3.596927766894417}


unique_id: e592b81a420d286b536a69ea1efadb58
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.640582878250143, "E_LUMO": -2.136337004891061, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.587997167478534, "E_gap": 4.451660162587473, "KS_HOMO": -5.27204486442505, "E_HOMO": -6.587997167478534, "LQual1": 0.133807776877, "E_opt_LUMO": -4.947414289228391, "LQual2": 0.0516886492935, "UsedE1": 1.64021164021, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.58872651357, "KS_gap": 1.8077167902243279, "DBScreen": 1, "KS_LUMO": -3.464328074200722}


unique_id: 5a6970764f8d3ec34faca9ef5bf730f6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4807822168487519, "E_LUMO": -2.177540736124115, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8333183187193072, "E_gap": 3.655777582595192, "KS_HOMO": -4.568797732146215, "E_HOMO": -5.833318318719307, "LQual1": 0.343172255953, "E_opt_LUMO": -4.352536101870555, "LQual2": 0.187084229858, "UsedE1": 1.48148148148, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83431952663, "KS_gap": 1.1019194119827298, "DBScreen": 1, "KS_LUMO": -3.466878320163485}


unique_id: 6ed601af55d5d3a867cfc27a04546a9d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.637408783287924, "E_LUMO": -2.245483648102436, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.7553147838394807, "E_gap": 4.509831135737045, "KS_HOMO": -5.472886875988674, "E_HOMO": -6.755314783839481, "LQual1": 0.0957484344976, "E_opt_LUMO": -5.117906000551557, "LQual2": 0.0347474157451, "UsedE1": 1.63804491413, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.75555555556, "KS_gap": 1.795870765694053, "DBScreen": 1, "KS_LUMO": -3.6770161102946215}


unique_id: c7e0ba1c381a59381ec707c9c248e993
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.399793709870437, "E_LUMO": -2.20441374948507, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8614082831115866, "E_gap": 3.6569945336265164, "KS_HOMO": -4.536921909524, "E_HOMO": -5.861408283111587, "LQual1": 0.334092159195, "E_opt_LUMO": -4.46161457324115, "LQual2": 0.179439820987, "UsedE1": 1.39954853273, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86186186186, "KS_gap": 1.0254335247738875, "DBScreen": 1, "KS_LUMO": -3.511488384750112}


unique_id: d37e74a5c5132ef84541235a781ec9e4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4460333279473616, "E_LUMO": -2.292905255261644, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7570691754109475, "E_gap": 3.4641639201493035, "KS_HOMO": -4.558663966272441, "E_HOMO": -5.7570691754109475, "LQual1": 0.366597638391, "E_opt_LUMO": -4.311035847463586, "LQual2": 0.208724139277, "UsedE1": 1.44522144522, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75637393768, "KS_gap": 0.9305228252061588, "DBScreen": 1, "KS_LUMO": -3.628141141066282}


unique_id: e78204bf8214cfeb5beb97b7115b69c9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5952452115594724, "E_LUMO": -2.3856726700736317, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5041431517113324, "E_gap": 4.118470481637701, "KS_HOMO": -5.103550854297637, "E_HOMO": -6.504143151711332, "LQual1": 0.153806356513, "E_opt_LUMO": -4.90889794015186, "LQual2": 0.0613985052209, "UsedE1": 1.59588159588, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.50505050505, "KS_gap": 1.4944328314827637, "DBScreen": 1, "KS_LUMO": -3.6091180228148736}


unique_id: b9737c6a5dcd93e7c549de085e447655
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3317736854096438, "E_LUMO": -2.235920743421275, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.034547411634094, "E_gap": 3.798626668212819, "KS_HOMO": -4.578182973455774, "E_HOMO": -6.034547411634094, "LQual1": 0.280898329185, "E_opt_LUMO": -4.70277372622445, "LQual2": 0.137957324576, "UsedE1": 1.33190118153, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.03612479475, "KS_gap": 0.9809184698816051, "DBScreen": 1, "KS_LUMO": -3.5972645035741686}


unique_id: fed0c1e62d95e1d9d4519a5d1a889873
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5174963689553351, "E_LUMO": -1.9655062902577356, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8420948170480642, "E_gap": 3.8765885267903286, "KS_HOMO": -4.606606082519867, "E_HOMO": -5.842094817048064, "LQual1": 0.34047871222, "E_opt_LUMO": -4.324598448092729, "LQual2": 0.184792075261, "UsedE1": 1.51774785802, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.84249628529, "KS_gap": 1.2194515425697365, "DBScreen": 1, "KS_LUMO": -3.38715453995013}


unique_id: 1025f6fb1cff84a221c51b649551651e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6423036381894462, "E_LUMO": -2.051755681755594, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5599300818920483, "E_gap": 4.508174400136454, "KS_HOMO": -5.263214975335738, "E_HOMO": -6.559930081892048, "LQual1": 0.140429521537, "E_opt_LUMO": -4.917626443702602, "LQual2": 0.0548128132451, "UsedE1": 1.64238410596, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.56198347107, "KS_gap": 1.8085161527895872, "DBScreen": 1, "KS_LUMO": -3.454698822546151}


unique_id: 653646ab7b801b8973b0d05ea2d322f4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.513307512463939, "E_LUMO": -1.8872445740222474, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6785283691611994, "E_gap": 3.791283795138952, "KS_HOMO": -4.5700762053973385, "E_HOMO": -5.678528369161199, "LQual1": 0.388086053551, "E_opt_LUMO": -4.16522085669726, "LQual2": 0.231286769011, "UsedE1": 1.51404151404, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67794316644, "KS_gap": 1.2581894244365572, "DBScreen": 1, "KS_LUMO": -3.3118867809607813}


unique_id: b5a11d81057f1b7823fce98da950578c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.4140974019709347, "E_LUMO": -2.0457843303267964, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8293835367172733, "E_gap": 3.783599206390477, "KS_HOMO": -4.608283701719957, "E_HOMO": -5.829383536717273, "LQual1": 0.344964202248, "E_opt_LUMO": -4.415286134746339, "LQual2": 0.188617523487, "UsedE1": 1.41391106043, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.82890855457, "KS_gap": 1.1601192437200116, "DBScreen": 1, "KS_LUMO": -3.4481644579999453}


unique_id: f5dbc89fa091b89806c985ed70eb7252
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.3290749157866912, "E_LUMO": -2.4569457749497587, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9845832292793375, "E_gap": 3.5276374543295788, "KS_HOMO": -4.507479032144288, "E_HOMO": -5.9845832292793375, "LQual1": 0.296602679558, "E_opt_LUMO": -4.655508313492646, "LQual2": 0.149497318326, "UsedE1": 1.32904608789, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.984, "KS_gap": 0.7718230469815888, "DBScreen": 1, "KS_LUMO": -3.7356559851626994}


unique_id: 5d2a38058c0ad7a77fb59476988d0e42
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.498791218327483, "E_LUMO": -2.14725644848761, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.378770911303036, "E_gap": 4.231514462815426, "KS_HOMO": -5.1662728751512486, "E_HOMO": -6.378770911303036, "LQual1": 0.18484590043, "E_opt_LUMO": -4.879979692975553, "LQual2": 0.0776650920354, "UsedE1": 1.49939540508, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.38003838772, "KS_gap": 1.6335753786016514, "DBScreen": 1, "KS_LUMO": -3.532697496549597}


unique_id: 6a65a9c8581946d37c9cbd4254ad8f15
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5713685379419076, "E_LUMO": -1.9989490781102859, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.180738464414617, "E_gap": 4.181789386304331, "KS_HOMO": -4.621942671422693, "E_HOMO": -6.180738464414617, "LQual1": 0.239526930534, "E_opt_LUMO": -4.609369926472709, "LQual2": 0.109911954414, "UsedE1": 1.57160963245, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.17926186292, "KS_gap": 1.2160644881151281, "DBScreen": 1, "KS_LUMO": -3.405878183307565}


unique_id: 52f533c5ab72ffb7c1d512942cd5fb1c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3632236565808853, "E_LUMO": -2.119755141419887, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6674491084836518, "E_gap": 3.547693967063765, "KS_HOMO": -4.316402379543757, "E_HOMO": -5.667449108483652, "LQual1": 0.391568058903, "E_opt_LUMO": -4.3042254519027665, "LQual2": 0.234940835342, "UsedE1": 1.36263736264, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.66666666667, "KS_gap": 0.8762871943522987, "DBScreen": 1, "KS_LUMO": -3.4401151851914586}


unique_id: 5bf32768585cea65d8c6228026026710
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3939371243352525, "E_LUMO": -2.321514547995889, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.843663728985348, "E_gap": 3.5221491809894587, "KS_HOMO": -4.62411203449385, "E_HOMO": -5.843663728985348, "LQual1": 0.34047871222, "E_opt_LUMO": -4.449726604650095, "LQual2": 0.184792075261, "UsedE1": 1.39325842697, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.84249628529, "KS_gap": 1.1197123713725836, "DBScreen": 1, "KS_LUMO": -3.504399663121266}


unique_id: c75c553f127016fd45cdd0c325a46cba
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.6039188134845972, "E_LUMO": -2.0820690186101274, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4380903913646534, "E_gap": 4.356021372754526, "KS_HOMO": -5.065172309097828, "E_HOMO": -6.438090391364653, "LQual1": 0.170984857709, "E_opt_LUMO": -4.834171577880056, "LQual2": 0.0701865262693, "UsedE1": 1.60413971539, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.43614931238, "KS_gap": 1.574816658087557, "DBScreen": 1, "KS_LUMO": -3.4903556510102707}


unique_id: 62e26fed66b01b154dca7ed8552833d0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5595273975324062, "E_LUMO": -2.3792779108273407, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.227755724230178, "E_gap": 3.8484778134028375, "KS_HOMO": -5.085652286315667, "E_HOMO": -6.227755724230178, "LQual1": 0.226446657494, "E_opt_LUMO": -4.668228326697772, "LQual2": 0.1017183776, "UsedE1": 1.55974842767, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.22621184919, "KS_gap": 1.5128187477229487, "DBScreen": 1, "KS_LUMO": -3.572833538592718}


unique_id: 28f462206fa39b486fbdec8b9cfc9b85
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.6437301911304303, "E_LUMO": -2.373387301541925, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.6528653163438776, "E_gap": 4.279478014801953, "KS_HOMO": -5.368750671480925, "E_HOMO": -6.652865316343878, "LQual1": 0.118180398445, "E_opt_LUMO": -5.009135125213447, "LQual2": 0.0445082629628, "UsedE1": 1.64456233422, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.65524625268, "KS_gap": 1.7811979455452294, "DBScreen": 1, "KS_LUMO": -3.587552725935696}


unique_id: b78c1e310933d25fe985a039875d26a8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.4593265303633416, "E_LUMO": -2.161025247835255, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8980523550634416, "E_gap": 3.7370271072281867, "KS_HOMO": -4.576022887578876, "E_HOMO": -5.898052355063442, "LQual1": 0.322796280205, "E_opt_LUMO": -4.4387258247001, "LQual2": 0.169988686269, "UsedE1": 1.45882352941, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8989280245, "KS_gap": 1.0577534207885928, "DBScreen": 1, "KS_LUMO": -3.5182694667902834}


unique_id: cc850783e36aabb17e7d0872a26b4edf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4359790455193888, "E_LUMO": -2.285337030530286, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7140721419038982, "E_gap": 3.428735111373612, "KS_HOMO": -4.539345474062913, "E_HOMO": -5.714072141903898, "LQual1": 0.378314948304, "E_opt_LUMO": -4.278093096384509, "LQual2": 0.220582022277, "UsedE1": 1.43518518519, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71507607192, "KS_gap": 0.9273592984600176, "DBScreen": 1, "KS_LUMO": -3.6119861756028957}


unique_id: 302614dd5b9f94c14d329cc22eb3f4af
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5728226400664198, "E_LUMO": -2.5004025677884556, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.453560959542301, "E_gap": 3.9531583917538455, "KS_HOMO": -5.173717714310695, "E_HOMO": -6.453560959542301, "LQual1": 0.166039207077, "E_opt_LUMO": -4.880738319475881, "LQual2": 0.067620806108, "UsedE1": 1.57360406091, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.45544554455, "KS_gap": 1.4413356289573427, "DBScreen": 1, "KS_LUMO": -3.7323820853533523}


unique_id: bcc5c59536aa0b51ead016cdd93228f7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.332070662668798, "E_LUMO": -2.3395167902040157, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5230905610375203, "E_gap": 3.1835737708335046, "KS_HOMO": -4.58945702151042, "E_HOMO": -5.52309056103752, "LQual1": 0.430062959956, "E_opt_LUMO": -4.191019898368722, "LQual2": 0.282315523713, "UsedE1": 1.33190118153, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52334152334, "KS_gap": 0.9676819471420908, "DBScreen": 1, "KS_LUMO": -3.621775074368329}


unique_id: 9af3c6d2ad1a818594966f20db25a9f1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.453949283865768, "E_LUMO": -2.258847570941498, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6903540728958433, "E_gap": 3.4315065019543454, "KS_HOMO": -4.505288838267241, "E_HOMO": -5.690354072895843, "LQual1": 0.384641485046, "E_opt_LUMO": -4.236404789030075, "LQual2": 0.227682943568, "UsedE1": 1.45369284877, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 0.9250935843467767, "DBScreen": 1, "KS_LUMO": -3.580195253920464}


unique_id: d62c81b2bab970408b064aca1232ea36
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.1770628835263324, "E_LUMO": -2.5151410482831125, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8449077956624933, "E_gap": 3.329766747379381, "KS_HOMO": -4.66619166817419, "E_HOMO": -5.844907795662493, "LQual1": 0.339581028309, "E_opt_LUMO": -4.667844912136161, "LQual2": 0.18403100889, "UsedE1": 1.17758784425, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.84523809524, "KS_gap": 0.8399400227982925, "DBScreen": 1, "KS_LUMO": -3.8262516453758977}


unique_id: ae98a71b59a059f6c8681a3f77c6b134
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3650763846604832, "E_LUMO": -2.528901126814162, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3096084304227134, "E_gap": 3.7807073036085512, "KS_HOMO": -4.767329837531526, "E_HOMO": -6.309608430422713, "LQual1": 0.203629708704, "E_opt_LUMO": -4.94453204576223, "LQual2": 0.0881848012693, "UsedE1": 1.36563876652, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30912476723, "KS_gap": 0.8642043040713014, "DBScreen": 1, "KS_LUMO": -3.9031255334602246}


unique_id: 9ff615e6655c3d5fd5b782952b51b3d1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.410940115932135, "E_LUMO": -2.474911549107219, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.226815499815075, "E_gap": 3.751903950707856, "KS_HOMO": -4.731643748888485, "E_HOMO": -6.226815499815075, "LQual1": 0.226446657494, "E_opt_LUMO": -4.81587538388294, "LQual2": 0.1017183776, "UsedE1": 1.41069397042, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.22621184919, "KS_gap": 0.8965479578936875, "DBScreen": 1, "KS_LUMO": -3.835095790994797}


unique_id: c413caf50e09334db32424c87908f396
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.481644900963488, "E_LUMO": -2.2247960380786935, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0344708046507094, "E_gap": 3.809674766572016, "KS_HOMO": -4.586463889089309, "E_HOMO": -6.034470804650709, "LQual1": 0.280898329185, "E_opt_LUMO": -4.552825903687221, "LQual2": 0.137957324576, "UsedE1": 1.48148148148, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.03612479475, "KS_gap": 1.0743101705666604, "DBScreen": 1, "KS_LUMO": -3.5121537185226486}


unique_id: 10e1d1c83c41e97de9e37ae60f2da080
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2182462205842057, "E_LUMO": -2.3761736575103214, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7517911480972543, "E_gap": 3.375617490586933, "KS_HOMO": -4.577939047999392, "E_HOMO": -5.751791148097254, "LQual1": 0.368176946474, "E_opt_LUMO": -4.533544927513049, "LQual2": 0.210217159761, "UsedE1": 1.21807465619, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75141242938, "KS_gap": 0.9084734759464337, "DBScreen": 1, "KS_LUMO": -3.669465572052958}


unique_id: ed78ab7de76e5fc6d7b30ea00a70cb43
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.4991197836759511, "E_LUMO": -2.2729627601445372, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9347132495445294, "E_gap": 3.661750489399992, "KS_HOMO": -4.640544115896246, "E_HOMO": -5.934713249544529, "LQual1": 0.311693629679, "E_opt_LUMO": -4.435593465868578, "LQual2": 0.161125497277, "UsedE1": 1.49939540508, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9344773791, "KS_gap": 1.1386949709450236, "DBScreen": 1, "KS_LUMO": -3.501849144951222}


unique_id: 555e74ba86a46bf0e86b417673215ba8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5252084498569047, "E_LUMO": -2.307424239510283, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0181673446352306, "E_gap": 3.7107431051249478, "KS_HOMO": -4.6446710822046775, "E_HOMO": -6.018167344635231, "LQual1": 0.285902109648, "E_opt_LUMO": -4.492958894778326, "LQual2": 0.141567657519, "UsedE1": 1.52521525215, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.01954397394, "KS_gap": 1.1365668697618574, "DBScreen": 1, "KS_LUMO": -3.50810421244282}


unique_id: d286719684512c5bdd3902edebc06dbc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2530813787197985, "E_LUMO": -2.279458452984045, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3410580270901846, "E_gap": 3.0615995741061397, "KS_HOMO": -4.2846861332264625, "E_HOMO": -5.341058027090185, "LQual1": 0.469381789972, "E_opt_LUMO": -4.087976648370386, "LQual2": 0.350143673971, "UsedE1": 1.25252525253, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.34054054054, "KS_gap": 0.759384496594302, "DBScreen": 1, "KS_LUMO": -3.5253016366321606}


unique_id: 3cd22ad6ba8a516d128db5b829729362
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.476504313281339, "E_LUMO": -2.2778428825762376, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8532358082590008, "E_gap": 3.5753929256827632, "KS_HOMO": -4.636035233739781, "E_HOMO": -5.853235808259001, "LQual1": 0.336839522607, "E_opt_LUMO": -4.376731494977662, "LQual2": 0.181730355342, "UsedE1": 1.47619047619, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85351270553, "KS_gap": 1.1405077143224438, "DBScreen": 1, "KS_LUMO": -3.495527519417337}


unique_id: 321563801bab5729ddab78b3036aef72
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.4662209805944713, "E_LUMO": -2.2100966619317433, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.688752651098639, "E_gap": 3.478655989166896, "KS_HOMO": -4.584341089313063, "E_HOMO": -5.688752651098639, "LQual1": 0.384641485046, "E_opt_LUMO": -4.222531670504168, "LQual2": 0.227682943568, "UsedE1": 1.46572104019, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 1.1268311042835597, "DBScreen": 1, "KS_LUMO": -3.4575099850295032}


unique_id: 8a9aa341949cf663293d92582231f756
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.372814339527281, "E_LUMO": -2.236260043722268, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0396976580705086, "E_gap": 3.8034376143482405, "KS_HOMO": -4.563493549453483, "E_HOMO": -6.039697658070509, "LQual1": 0.279878570105, "E_opt_LUMO": -4.666883318543228, "LQual2": 0.137230782761, "UsedE1": 1.37320044297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.03947368421, "KS_gap": 1.0249840562551569, "DBScreen": 1, "KS_LUMO": -3.538509493198326}


unique_id: 5870121c2667aa457d7d6a8c699957a9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3515665992948698, "E_LUMO": -2.1845586432185655, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8931878561926396, "E_gap": 3.708629212974074, "KS_HOMO": -4.561095701232065, "E_HOMO": -5.89318785619264, "LQual1": 0.324612097059, "E_opt_LUMO": -4.54162125689777, "LQual2": 0.171468486753, "UsedE1": 1.35223555071, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.89312977099, "KS_gap": 1.0338695557251203, "DBScreen": 1, "KS_LUMO": -3.527226145506945}


unique_id: 995ad0a2dc2999ef7bb6167eda333686
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5848305642059586, "E_LUMO": -2.370836188932799, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3142304827370026, "E_gap": 3.9433942938042037, "KS_HOMO": -5.085563642655484, "E_HOMO": -6.314230482737003, "LQual1": 0.202448816649, "E_opt_LUMO": -4.729399918531044, "LQual2": 0.0875101336483, "UsedE1": 1.58567774936, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.31343283582, "KS_gap": 1.5296098160540392, "DBScreen": 1, "KS_LUMO": -3.5559538266014448}


unique_id: 5b1b94f5b6f99345fb9a5d110ad66d97
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.543515655919009, "E_LUMO": -1.9452077939739638, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8891123639097032, "E_gap": 3.9439045699357393, "KS_HOMO": -4.596020807777645, "E_HOMO": -5.889112363909703, "LQual1": 0.325383732658, "E_opt_LUMO": -4.345596707990694, "LQual2": 0.172138490826, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.89024390244, "KS_gap": 1.2423920046584693, "DBScreen": 1, "KS_LUMO": -3.3536288031191757}


unique_id: 578deedec633a47a1443ae2a2548b3b6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.2832826928108716, "E_LUMO": -2.421012580468073, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8774869277266362, "E_gap": 3.4564743472585633, "KS_HOMO": -4.411536828253319, "E_HOMO": -5.877486927726636, "LQual1": 0.328703630339, "E_opt_LUMO": -4.594204234915765, "LQual2": 0.174955158084, "UsedE1": 1.28364389234, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87878787879, "KS_gap": 0.6714076896836869, "DBScreen": 1, "KS_LUMO": -3.7401291385696323}


unique_id: 1fc480b29dc465620bbcc7b6601c2634
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4571240788435489, "E_LUMO": -2.2795604767734403, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7534900254210015, "E_gap": 3.473929548647561, "KS_HOMO": -4.538004157648394, "E_HOMO": -5.7534900254210015, "LQual1": 0.367389883174, "E_opt_LUMO": -4.296365946577453, "LQual2": 0.209471489842, "UsedE1": 1.4571092832, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75388967468, "KS_gap": 0.9423179176431224, "DBScreen": 1, "KS_LUMO": -3.5956862400052714}


unique_id: 362454125d72a3fbf5678fe6dfbbc5e1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.4099929947027476, "E_LUMO": -2.1960296227393883, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.070007846197086, "E_gap": 3.873978223457698, "KS_HOMO": -4.556324802925602, "E_HOMO": -6.070007846197086, "LQual1": 0.270719766651, "E_opt_LUMO": -4.6600148514943385, "LQual2": 0.130775113084, "UsedE1": 1.41069397042, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.07011686144, "KS_gap": 0.9892718584083373, "DBScreen": 1, "KS_LUMO": -3.5670529445172643}


unique_id: 469d588970dacbd6ea2f5bc266da0dbd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.3422294336311325, "E_LUMO": -2.3378993213829062, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.68579004006574, "E_gap": 3.3478907186828337, "KS_HOMO": -4.546204081565416, "E_HOMO": -5.68579004006574, "LQual1": 0.38603153006, "E_opt_LUMO": -4.3435606064346075, "LQual2": 0.229128392035, "UsedE1": 1.34199134199, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6847826087, "KS_gap": 0.885958762571061, "DBScreen": 1, "KS_LUMO": -3.660245318994355}


unique_id: fbb9ccf1e5bedf593657709aadda93d8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.3819725683082424, "E_LUMO": -2.138233512461511, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.587960188898137, "E_gap": 3.449726676436626, "KS_HOMO": -4.227070626698355, "E_HOMO": -5.587960188898137, "LQual1": 0.411412267649, "E_opt_LUMO": -4.2059876205898945, "LQual2": 0.259123371802, "UsedE1": 1.38238573021, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58770806658, "KS_gap": 0.8272348774007816, "DBScreen": 1, "KS_LUMO": -3.3998357492975733}


unique_id: e161ed52182a857446d596498c9d0142
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.199810020003838, "E_LUMO": -2.359853471620454, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.718425066857094, "E_gap": 3.35857159523664, "KS_HOMO": -4.563643385110171, "E_HOMO": -5.718425066857094, "LQual1": 0.377645587706, "E_opt_LUMO": -4.518615046853256, "LQual2": 0.219887188971, "UsedE1": 1.20038722168, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71745152355, "KS_gap": 0.9220821281723466, "DBScreen": 1, "KS_LUMO": -3.6415612569378246}


unique_id: 67ae82c4d18f44ae8a699b1442c9720c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.0617116657292627, "E_LUMO": -2.4225076737321842, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5999966955113223, "E_gap": 3.177489021779138, "KS_HOMO": -4.542670298872813, "E_HOMO": -5.599996695511322, "LQual1": 0.407537439786, "E_opt_LUMO": -4.53828502978206, "LQual2": 0.254710899866, "UsedE1": 1.06164383562, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6, "KS_gap": 0.8745223250091816, "DBScreen": 1, "KS_LUMO": -3.6681479738636313}


unique_id: 745b53023c60aa05f5a44ba7239dbea5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.1819067746896508, "E_LUMO": -2.418072845874235, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7264091366560024, "E_gap": 3.3083362907817673, "KS_HOMO": -4.56065668590753, "E_HOMO": -5.726409136656002, "LQual1": 0.375607507944, "E_opt_LUMO": -4.544502361966352, "LQual2": 0.217488863471, "UsedE1": 1.18207816969, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72701949861, "KS_gap": 0.8664179266444898, "DBScreen": 1, "KS_LUMO": -3.69423875926304}


unique_id: 7f512578fbee71f5fc4b1cba85f6bd91
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4019455369192428, "E_LUMO": -2.4499152962379185, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8401743764276262, "E_gap": 3.3902590801897077, "KS_HOMO": -4.604797126737074, "E_HOMO": -5.840174376427626, "LQual1": 0.341380905377, "E_opt_LUMO": -4.438228839508383, "LQual2": 0.185557040503, "UsedE1": 1.40271493213, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83976261128, "KS_gap": 0.7850167228792158, "DBScreen": 1, "KS_LUMO": -3.819780403857858}


unique_id: c9f32c5760a59063f8f56303a8d80134
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.4376587343942901, "E_LUMO": -2.4360878632802496, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.050368318549431, "E_gap": 3.6142804552691814, "KS_HOMO": -4.601235294681017, "E_HOMO": -6.050368318549431, "LQual1": 0.276794183759, "E_opt_LUMO": -4.612709584155141, "LQual2": 0.13504877514, "UsedE1": 1.43684820394, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.04958677686, "KS_gap": 0.9784423916704452, "DBScreen": 1, "KS_LUMO": -3.622792903010572}


unique_id: 82d84789e4cc352576acee96a17fb371
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2350543205842541, "E_LUMO": -2.345072824764884, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7354600832503593, "E_gap": 3.3903872584854753, "KS_HOMO": -4.549542172574767, "E_HOMO": -5.735460083250359, "LQual1": 0.373653598257, "E_opt_LUMO": -4.500405762666105, "LQual2": 0.215453486092, "UsedE1": 1.23505976096, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73426573427, "KS_gap": 0.9330634285531452, "DBScreen": 1, "KS_LUMO": -3.6164787440216215}


unique_id: 90d387059ec53f6d0e44f32a33cc64e6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.5350239463083426, "E_LUMO": -2.0520279736857674, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8120817875557123, "E_gap": 3.760053813869945, "KS_HOMO": -4.645121508254011, "E_HOMO": -5.812081787555712, "LQual1": 0.350255903982, "E_opt_LUMO": -4.27705784124737, "LQual2": 0.193205676068, "UsedE1": 1.53465346535, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.81286549708, "KS_gap": 1.191209061506076, "DBScreen": 1, "KS_LUMO": -3.453912446747935}


unique_id: eb153e30cb77efcef013c6047dd60072
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.561076888317416, "E_LUMO": -2.68911997650207, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.6690952936397707, "E_gap": 3.9799753171377006, "KS_HOMO": -5.361248706326741, "E_HOMO": -6.669095293639771, "LQual1": 0.115598660697, "E_opt_LUMO": -5.108018405322355, "LQual2": 0.0433494977612, "UsedE1": 1.56171284635, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.66666666667, "KS_gap": 1.5219119033648765, "DBScreen": 1, "KS_LUMO": -3.8393368029618644}


unique_id: 1b098df1b4d4bc2bbae0c1cd309042b6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5120867116107775, "E_LUMO": -2.256493679554751, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9051090097540282, "E_gap": 3.648615330199277, "KS_HOMO": -4.627367266997731, "E_HOMO": -5.905109009754028, "LQual1": 0.320958644814, "E_opt_LUMO": -4.393022298143251, "LQual2": 0.168503288527, "UsedE1": 1.51219512195, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.90476190476, "KS_gap": 1.1504381409461768, "DBScreen": 1, "KS_LUMO": -3.4769291260515542}


unique_id: 8056b589afed6ac5b16d94deb125bdb8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.4496160462875878, "E_LUMO": -2.0850411459688303, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7302929100582105, "E_gap": 3.6452517640893802, "KS_HOMO": -4.5425065806450595, "E_HOMO": -5.7302929100582105, "LQual1": 0.375062299796, "E_opt_LUMO": -4.280676863770623, "LQual2": 0.216870700769, "UsedE1": 1.45029239766, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72942817294, "KS_gap": 1.085919917337824, "DBScreen": 1, "KS_LUMO": -3.4565866633072355}


unique_id: 3288a0ef62bd95a4e126da6533c7f5b0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2313733460198364, "E_LUMO": -2.3336354107836996, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.696093626537163, "E_gap": 3.3624582157534633, "KS_HOMO": -4.5484214044294555, "E_HOMO": -5.696093626537163, "LQual1": 0.382710054821, "E_opt_LUMO": -4.4647202805173265, "LQual2": 0.22561375006, "UsedE1": 1.23138033764, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69630642955, "KS_gap": 0.9391033049917072, "DBScreen": 1, "KS_LUMO": -3.6093180994377483}


unique_id: 90160a0216965f5831b0d8bbd2c49435
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2473109540981113, "E_LUMO": -2.23173864686828, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2127467223610893, "E_gap": 2.9810080754928094, "KS_HOMO": -4.108325491221894, "E_HOMO": -5.212746722361089, "LQual1": 0.457381069162, "E_opt_LUMO": -3.965435768262978, "LQual2": 0.376970526358, "UsedE1": 1.24748490946, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.2133072407, "KS_gap": 0.5975835608531996, "DBScreen": 1, "KS_LUMO": -3.5107419303686944}


unique_id: 8e9d5b5946dca616e84a2fae86431061
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.414351024811026, "E_LUMO": -2.421681218665526, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8999046018039962, "E_gap": 3.47822338313847, "KS_HOMO": -4.606785554539668, "E_HOMO": -5.899904601803996, "LQual1": 0.322796280205, "E_opt_LUMO": -4.48555357699297, "LQual2": 0.169988686269, "UsedE1": 1.41391106043, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8989280245, "KS_gap": 1.0358674159600216, "DBScreen": 1, "KS_LUMO": -3.5709181385796462}


unique_id: a7fe679215fab3177ffecd2dde05bf5d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3454667364310353, "E_LUMO": -2.3945719863987733, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8087844245110318, "E_gap": 3.4142124381122585, "KS_HOMO": -4.382025641362933, "E_HOMO": -5.808784424511032, "LQual1": 0.351964392892, "E_opt_LUMO": -4.4633176880799965, "LQual2": 0.1947157851, "UsedE1": 1.34490238612, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.80758017493, "KS_gap": 0.8431127215670577, "DBScreen": 1, "KS_LUMO": -3.5389129197958753}


unique_id: bd7fcef39745848fc8da41acd589f4a8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2631329366288355, "E_LUMO": -2.245693356917741, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.299572914106875, "E_gap": 3.053879557189134, "KS_HOMO": -4.1628631473547495, "E_HOMO": -5.299572914106875, "LQual1": 0.465601536566, "E_opt_LUMO": -4.0364399774780395, "LQual2": 0.358212795068, "UsedE1": 1.26272912424, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.29979035639, "KS_gap": 0.628013456691709, "DBScreen": 1, "KS_LUMO": -3.5348496906630404}


unique_id: 9c2a30fe56df0120401b514d07e4c99b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3463059681530467, "E_LUMO": -2.4764050622637797, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0600598066989733, "E_gap": 3.5836547444351936, "KS_HOMO": -4.613094739787294, "E_HOMO": -6.060059806698973, "LQual1": 0.273741202365, "E_opt_LUMO": -4.7137538385459266, "LQual2": 0.132896938568, "UsedE1": 1.34636264929, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.05980066445, "KS_gap": 0.9420523247294534, "DBScreen": 1, "KS_LUMO": -3.6710424150578405}


unique_id: 46dd7172c76ff9be32e08fbf8c5ee25e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.548939829408937, "E_LUMO": -2.8191643714588963, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.7589393266550815, "E_gap": 3.939774955196185, "KS_HOMO": -5.418211926517434, "E_HOMO": -6.7589393266550815, "LQual1": 0.0944279460444, "E_opt_LUMO": -5.2099994972461445, "LQual2": 0.0341920546564, "UsedE1": 1.54806491885, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.76169265033, "KS_gap": 1.4011056943581552, "DBScreen": 1, "KS_LUMO": -4.0171062321592785}


unique_id: d726a4393fbaf5514a33a47fe1a74119
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.368456235640224, "E_LUMO": -2.0596400439787885, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5756008459635495, "E_gap": 3.515960801984761, "KS_HOMO": -4.2215582371891776, "E_HOMO": -5.5756008459635495, "LQual1": 0.415201005189, "E_opt_LUMO": -4.207144610323326, "LQual2": 0.263518702487, "UsedE1": 1.36865342163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57560355781, "KS_gap": 0.8268697908473266, "DBScreen": 1, "KS_LUMO": -3.394688446341851}


unique_id: 3cd46479416bbb8bc0c9680eaa9348c0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.1758130162168072, "E_LUMO": -2.4625892506240916, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8068219307175468, "E_gap": 3.344232680093455, "KS_HOMO": -4.629979740790915, "E_HOMO": -5.806821930717547, "LQual1": 0.351964392892, "E_opt_LUMO": -4.63100891450074, "LQual2": 0.1947157851, "UsedE1": 1.17535545024, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.80758017493, "KS_gap": 0.8216319543484856, "DBScreen": 1, "KS_LUMO": -3.8083477864424298}


unique_id: cd1e4d6b8b78aab66fb5be58c2b7de07
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.333785486490342, "E_LUMO": -2.3935735346614138, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.685069209886251, "E_gap": 3.291495675224837, "KS_HOMO": -4.344555296453857, "E_HOMO": -5.685069209886251, "LQual1": 0.38603153006, "E_opt_LUMO": -4.351283723395909, "LQual2": 0.229128392035, "UsedE1": 1.33333333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6847826087, "KS_gap": 0.82508571199774, "DBScreen": 1, "KS_LUMO": -3.519469584456117}


unique_id: b84baf6e892acd5075065b16e5e07d3a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3719459509063654, "E_LUMO": -2.087377379864506, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7293808634791503, "E_gap": 3.642003483614644, "KS_HOMO": -4.316396436392428, "E_HOMO": -5.72938086347915, "LQual1": 0.375062299796, "E_opt_LUMO": -4.357434912572785, "LQual2": 0.216870700769, "UsedE1": 1.37168141593, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72942817294, "KS_gap": 0.9096833605149475, "DBScreen": 1, "KS_LUMO": -3.4067130758774806}


unique_id: 2459a3091cc4345b0782c16bd4fb80db
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.43118943552588, "E_LUMO": -2.3759162224175725, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8122856770140743, "E_gap": 3.436369454596502, "KS_HOMO": -4.632161102541244, "E_HOMO": -5.812285677014074, "LQual1": 0.350255903982, "E_opt_LUMO": -4.381096241488194, "LQual2": 0.193205676068, "UsedE1": 1.43187066975, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.81286549708, "KS_gap": 1.1366222410267874, "DBScreen": 1, "KS_LUMO": -3.4955388615144565}


unique_id: b4847fe82be9c4085f27d1b96855afc4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4776241076380074, "E_LUMO": -2.3954059485812422, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.999721828858469, "E_gap": 3.604315880277227, "KS_HOMO": -4.636286028471221, "E_HOMO": -5.999721828858469, "LQual1": 0.291792378264, "E_opt_LUMO": -4.522097721220462, "LQual2": 0.145896189132, "UsedE1": 1.47794994041, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0, "KS_gap": 1.1332392334490051, "DBScreen": 1, "KS_LUMO": -3.503046795022216}


unique_id: 52c61483df53f2f6b62cb94bfddf1f6a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.3935044563888823, "E_LUMO": -2.1822051470933275, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7655812029099707, "E_gap": 3.583376055816643, "KS_HOMO": -4.315514373344238, "E_HOMO": -5.765581202909971, "LQual1": 0.363476780347, "E_opt_LUMO": -4.372076746521088, "LQual2": 0.205774757906, "UsedE1": 1.39325842697, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76638176638, "KS_gap": 0.8742845837474928, "DBScreen": 1, "KS_LUMO": -3.4412297895967447}


unique_id: 67d3baffe8d17c1d666f92fea7f08eb7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3334994627890637, "E_LUMO": -2.2900035749265726, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6690878787261454, "E_gap": 3.379084303799573, "KS_HOMO": -4.525055747280241, "E_HOMO": -5.669087878726145, "LQual1": 0.390848827017, "E_opt_LUMO": -4.335588415937082, "LQual2": 0.234194095543, "UsedE1": 1.33333333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.66890982503, "KS_gap": 0.8736387691584926, "DBScreen": 1, "KS_LUMO": -3.6514169781217487}


unique_id: 7172f19017359ac749caac85a51bc797
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.2087417603698896, "E_LUMO": -2.3075820210412985, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7179383061935596, "E_gap": 3.410356285152261, "KS_HOMO": -4.5389106346793655, "E_HOMO": -5.71793830619356, "LQual1": 0.377645587706, "E_opt_LUMO": -4.50919654582367, "LQual2": 0.219887188971, "UsedE1": 1.20857699805, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71745152355, "KS_gap": 0.8998679496515272, "DBScreen": 1, "KS_LUMO": -3.6390426850278383}


unique_id: 37ff4cd6ea2acc13ace4e97e4c70af92
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3390024049248268, "E_LUMO": -2.4585378105247173, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.911472985350997, "E_gap": 3.4529351748262798, "KS_HOMO": -4.590640089126484, "E_HOMO": -5.911472985350997, "LQual1": 0.3191857109, "E_opt_LUMO": -4.57247058042617, "LQual2": 0.16705768256, "UsedE1": 1.33909287257, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91063174114, "KS_gap": 0.962750147183645, "DBScreen": 1, "KS_LUMO": -3.6278899419428385}


unique_id: 9d6c6d461c6d9f2af8950c86c8716589
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2157389348267316, "E_LUMO": -2.3603394792755807, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.52822543656373, "E_gap": 3.1678859572881493, "KS_HOMO": -4.542405706423002, "E_HOMO": -5.52822543656373, "LQual1": 0.42863456712, "E_opt_LUMO": -4.312486501736998, "LQual2": 0.280340833818, "UsedE1": 1.21568627451, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52897657213, "KS_gap": 0.9060007490611914, "DBScreen": 1, "KS_LUMO": -3.636404957361811}


unique_id: 8dd343de03e5ad515abe88ea2684d048
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3451378151975177, "E_LUMO": -2.1394040381621835, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8069561397276175, "E_gap": 3.667552101565434, "KS_HOMO": -4.513428880782586, "E_HOMO": -5.8069561397276175, "LQual1": 0.351964392892, "E_opt_LUMO": -4.4618183245301, "LQual2": 0.1947157851, "UsedE1": 1.34490238612, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.80758017493, "KS_gap": 1.0336392173650326, "DBScreen": 1, "KS_LUMO": -3.479789663417553}


unique_id: 23e2023fa20766ae960cd0467d40daf5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3982474334396784, "E_LUMO": -2.4992177657925367, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8772457134849674, "E_gap": 3.3780279476924306, "KS_HOMO": -4.692932283929084, "E_HOMO": -5.877245713484967, "LQual1": 0.329601539597, "E_opt_LUMO": -4.478998280045289, "LQual2": 0.175698885221, "UsedE1": 1.39797068771, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87594553707, "KS_gap": 1.0995811295296045, "DBScreen": 1, "KS_LUMO": -3.593351154399479}


unique_id: bc322bc99767c672d58652fcabc3cc5f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.5499228615437914, "E_LUMO": -2.4404905485298514, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.365664390278198, "E_gap": 3.9251738417483466, "KS_HOMO": -5.214629587068561, "E_HOMO": -6.365664390278198, "LQual1": 0.188384868557, "E_opt_LUMO": -4.8157415287344065, "LQual2": 0.0796077992935, "UsedE1": 1.55, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.36641221374, "KS_gap": 1.6828710150422155, "DBScreen": 1, "KS_LUMO": -3.531758572026346}


unique_id: 936405bcb15ee02c93aba90e97335cd6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3826751714375405, "E_LUMO": -2.3849109120246794, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.56509264009037, "E_gap": 3.1801817280656905, "KS_HOMO": -4.385663806258744, "E_HOMO": -5.56509264009037, "LQual1": 0.418135197581, "E_opt_LUMO": -4.1824174686528295, "LQual2": 0.267066997164, "UsedE1": 1.38238573021, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.56565656566, "KS_gap": 0.8137773670528063, "DBScreen": 1, "KS_LUMO": -3.571886439205938}


unique_id: 69c930a0bcb347846deb5584197e4aa3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.322969185385773, "E_LUMO": -2.3138736900256163, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.520479335630398, "E_gap": 3.206605645604782, "KS_HOMO": -4.273745777907343, "E_HOMO": -5.520479335630398, "LQual1": 0.430769769674, "E_opt_LUMO": -4.197510150244625, "LQual2": 0.283474300043, "UsedE1": 1.32337246531, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51960784314, "KS_gap": 0.798582810415323, "DBScreen": 1, "KS_LUMO": -3.47516296749202}


unique_id: a31d9946af264073a2e6f2c8a5ab37ad
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2572962299819892, "E_LUMO": -2.260727008506933, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2778763649116627, "E_gap": 3.0171493564047296, "KS_HOMO": -4.159257641597942, "E_HOMO": -5.277876364911663, "LQual1": 0.465306124313, "E_opt_LUMO": -4.0205801349296735, "LQual2": 0.363989468213, "UsedE1": 1.25760649087, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.27835051546, "KS_gap": 0.5908044995963215, "DBScreen": 1, "KS_LUMO": -3.5684531420016206}


unique_id: 607731f5227af45fce144d6f8a9dba27
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.418878323014269, "E_LUMO": -2.3835521070536743, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7535508649441454, "E_gap": 3.369998757890471, "KS_HOMO": -4.626874530387958, "E_HOMO": -5.753550864944145, "LQual1": 0.367389883174, "E_opt_LUMO": -4.334672541929876, "LQual2": 0.209471489842, "UsedE1": 1.41876430206, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75388967468, "KS_gap": 1.1361666173622678, "DBScreen": 1, "KS_LUMO": -3.4907079130256906}


unique_id: bc2201b589a3e97369646c4d379307ae
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.1526047034219573, "E_LUMO": -2.3591724137037318, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6710559548574793, "E_gap": 3.3118835411537475, "KS_HOMO": -4.518460913394802, "E_HOMO": -5.671055954857479, "LQual1": 0.390146841542, "E_opt_LUMO": -4.518451251435522, "LQual2": 0.233458835826, "UsedE1": 1.15241635688, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67115902965, "KS_gap": 0.8551182336030716, "DBScreen": 1, "KS_LUMO": -3.66334267979173}


unique_id: c6a28a2f922eb70c625f09b78d067c88
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.6336788519495258, "E_LUMO": -2.497580792563099, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.7213429075184195, "E_gap": 4.223762114955321, "KS_HOMO": -5.4967595070179405, "E_HOMO": -6.7213429075184195, "LQual1": 0.103644592158, "E_opt_LUMO": -5.087664055568894, "LQual2": 0.0381144629225, "UsedE1": 1.63372859025, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.71929824561, "KS_gap": 1.7730222232351354, "DBScreen": 1, "KS_LUMO": -3.723737283782805}


unique_id: bb4a1033fc3fbf57c8ddfa6ec7ab2f8b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.4139223330085997, "E_LUMO": -2.248790213204529, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6945202931766516, "E_gap": 3.4457300799721224, "KS_HOMO": -4.532230156873432, "E_HOMO": -5.694520293176652, "LQual1": 0.383298345798, "E_opt_LUMO": -4.280597960168052, "LQual2": 0.226269668648, "UsedE1": 1.41391106043, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69398907104, "KS_gap": 0.9213946238973527, "DBScreen": 1, "KS_LUMO": -3.610835532976079}


unique_id: 88c62bb1d81987c089e4e1302f705055
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.4369064074111293, "E_LUMO": -2.2333011213156624, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7442231882115493, "E_gap": 3.510922066895887, "KS_HOMO": -4.552940226765666, "E_HOMO": -5.744223188211549, "LQual1": 0.370552317938, "E_opt_LUMO": -4.30731678080042, "LQual2": 0.212469917785, "UsedE1": 1.43684820394, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74402250352, "KS_gap": 0.9304344688351711, "DBScreen": 1, "KS_LUMO": -3.622505757930495}


unique_id: 69b62523691c214c5793aee3dd444ce3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3548984001819235, "E_LUMO": -2.4000949132486085, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.853348054914136, "E_gap": 3.4532531416655274, "KS_HOMO": -4.548708588275095, "E_HOMO": -5.853348054914136, "LQual1": 0.336839522607, "E_opt_LUMO": -4.498449654732212, "LQual2": 0.181730355342, "UsedE1": 1.35519125683, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85351270553, "KS_gap": 0.9623926541737302, "DBScreen": 1, "KS_LUMO": -3.5863159341013646}


unique_id: a961c0a1acf7d4cd5bea10b99019f600
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.4536490452459248, "E_LUMO": -2.3741937324755327, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8307122641712112, "E_gap": 3.4565185316956786, "KS_HOMO": -4.562741520459461, "E_HOMO": -5.830712264171211, "LQual1": 0.344069861704, "E_opt_LUMO": -4.3770632189252865, "LQual2": 0.187851045463, "UsedE1": 1.45369284877, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83161004431, "KS_gap": 1.019530905772561, "DBScreen": 1, "KS_LUMO": -3.5432106146869002}


unique_id: 8c149e1b67da16b125fe05864c262407
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.5150663228251915, "E_LUMO": -2.6859136460166155, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.437432391596076, "E_gap": 3.7515187455794603, "KS_HOMO": -5.245124602839493, "E_HOMO": -6.437432391596076, "LQual1": 0.170984857709, "E_opt_LUMO": -4.922366068770884, "LQual2": 0.0701865262693, "UsedE1": 1.51589242054, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.43614931238, "KS_gap": 1.413385974020403, "DBScreen": 1, "KS_LUMO": -3.8317386288190898}


unique_id: bac639fb7692263ecfd4f952e8a6df88
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6873834276387925, "E_LUMO": -2.467968450602484, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.7046494396280423, "E_gap": 4.236680989025558, "KS_HOMO": -5.361598276595724, "E_HOMO": -6.704649439628042, "LQual1": 0.106332400926, "E_opt_LUMO": -5.01726601198925, "LQual2": 0.0392743867935, "UsedE1": 1.68707482993, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.70742358079, "KS_gap": 1.6735116376324797, "DBScreen": 1, "KS_LUMO": -3.6880866389632443}


unique_id: 28d8705cdbdfd3e5d9b7bda1ab021d6d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.367546293576197, "E_LUMO": -2.425066147140683, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7543736633406297, "E_gap": 3.329307516199947, "KS_HOMO": -4.619374224815653, "E_HOMO": -5.75437366334063, "LQual1": 0.367389883174, "E_opt_LUMO": -4.386827369764433, "LQual2": 0.209471489842, "UsedE1": 1.36714443219, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75388967468, "KS_gap": 1.1233893353941609, "DBScreen": 1, "KS_LUMO": -3.495984889421492}


unique_id: 884adca8e9aa88340cd2f262fc32e2ad
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.5446163323322253, "E_LUMO": -2.5640573533079305, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.471981599860783, "E_gap": 3.9079242465528523, "KS_HOMO": -5.283627282452704, "E_HOMO": -6.471981599860783, "LQual1": 0.162463821761, "E_opt_LUMO": -4.9273652675285575, "LQual2": 0.0657716439709, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.47011952191, "KS_gap": 1.602346112280939, "DBScreen": 1, "KS_LUMO": -3.681281170171765}


unique_id: aaebc9e8707ba0a084456dd881131d7a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.1325062431998276, "E_LUMO": -2.4174142669169214, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5428741406905147, "E_gap": 3.1254598737735932, "KS_HOMO": -4.564245698089866, "E_HOMO": -5.542874140690515, "LQual1": 0.424837608438, "E_opt_LUMO": -4.410367897490687, "LQual2": 0.275459223535, "UsedE1": 1.13242009132, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.54228855721, "KS_gap": 0.9006956531931469, "DBScreen": 1, "KS_LUMO": -3.6635500448967186}


unique_id: e13aeb998178dd57b415c8732215c753
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.435773733335509, "E_LUMO": -2.36183791863823, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7925494575894163, "E_gap": 3.4307115389511864, "KS_HOMO": -4.625416775920197, "E_HOMO": -5.792549457589416, "LQual1": 0.355821681364, "E_opt_LUMO": -4.356775724253907, "LQual2": 0.198571454439, "UsedE1": 1.43518518519, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.79190751445, "KS_gap": 1.138683228288425, "DBScreen": 1, "KS_LUMO": -3.486733547631772}


unique_id: 46dfed998f377679de0eb7a9afee0153
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3169688367980825, "E_LUMO": -2.4177276671930485, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7268482968788703, "E_gap": 3.3091206296858218, "KS_HOMO": -4.57040427260239, "E_HOMO": -5.72684829687887, "LQual1": 0.375607507944, "E_opt_LUMO": -4.409879460080788, "LQual2": 0.217488863471, "UsedE1": 1.31634819533, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72701949861, "KS_gap": 0.7987464083120663, "DBScreen": 1, "KS_LUMO": -3.771657864290324}


unique_id: 146033d7848f1abe6b3888b0e274f101
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6093990111477297, "E_LUMO": -2.277057444469733, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1317463672797885, "E_gap": 3.8546889228100554, "KS_HOMO": -4.654585474897062, "E_HOMO": -6.1317463672797885, "LQual1": 0.253316502447, "E_opt_LUMO": -4.522347356132059, "LQual2": 0.118895326148, "UsedE1": 1.61038961039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13058419244, "KS_gap": 1.2310839578754602, "DBScreen": 1, "KS_LUMO": -3.423501517021602}


unique_id: 79cdb06a375baade980c9e9373713aaf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.5879161668704, "E_LUMO": -2.379021886876103, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3483389771181464, "E_gap": 3.9693170902420434, "KS_HOMO": -5.236955021481679, "E_HOMO": -6.348338977118146, "LQual1": 0.19295136728, "E_opt_LUMO": -4.760422810247746, "LQual2": 0.0821599370354, "UsedE1": 1.58770806658, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.34848484848, "KS_gap": 1.6897239946556395, "DBScreen": 1, "KS_LUMO": -3.547231026826039}


unique_id: 423b238283ef79a08bce29015b99b62c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.210649102235493, "E_LUMO": -2.5373682382506786, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7614063708695085, "E_gap": 3.22403813261883, "KS_HOMO": -4.584314829817145, "E_HOMO": -5.7614063708695085, "LQual1": 0.36500286492, "E_opt_LUMO": -4.550757268634015, "LQual2": 0.207227432987, "UsedE1": 1.2109375, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76136363636, "KS_gap": 0.8862584504439805, "DBScreen": 1, "KS_LUMO": -3.6980563793731642}


unique_id: 24b83b51a464cb1ef050bebb4ac762c9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.054298219353882, "E_LUMO": -2.3789074221067494, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3438844268547427, "E_gap": 2.9649770047479933, "KS_HOMO": -4.242287810794089, "E_HOMO": -5.343884426854743, "LQual1": 0.468947746494, "E_opt_LUMO": -4.289586207500861, "LQual2": 0.349063524205, "UsedE1": 1.05442176871, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.34344528711, "KS_gap": 0.6554517103547002, "DBScreen": 1, "KS_LUMO": -3.5868361004393887}


unique_id: 4743b906226d5979f12cd1c47649fae8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.546104300308457, "E_LUMO": -2.424649221421305, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3203981115284478, "E_gap": 3.895748890107143, "KS_HOMO": -5.195385566681085, "E_HOMO": -6.320398111528448, "LQual1": 0.200072559221, "E_opt_LUMO": -4.774293811219991, "LQual2": 0.0861602795354, "UsedE1": 1.54613466334, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.32209737828, "KS_gap": 1.680169268202881, "DBScreen": 1, "KS_LUMO": -3.515216298478204}


unique_id: 5e326a68caeb43de49f493139d551876
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6461897842660846, "E_LUMO": -2.3308229635591715, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.25879636551133, "E_gap": 3.9279734019521584, "KS_HOMO": -5.097604967777461, "E_HOMO": -6.25879636551133, "LQual1": 0.21730346926, "E_opt_LUMO": -4.612606581245245, "LQual2": 0.0962093585677, "UsedE1": 1.64674634794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.25865209472, "KS_gap": 1.6360020804163096, "DBScreen": 1, "KS_LUMO": -3.4616028873611517}


unique_id: fc45c9a3d55593bf7ef8a98641f066b1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.5686350445422477, "E_LUMO": -2.669458905574629, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5978342297205472, "E_gap": 3.928375324145918, "KS_HOMO": -5.353366257345136, "E_HOMO": -6.597834229720547, "LQual1": 0.13115707657, "E_opt_LUMO": -5.0291991851783, "LQual2": 0.0504531657451, "UsedE1": 1.56962025316, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.59958071279, "KS_gap": 1.5501507872596365, "DBScreen": 1, "KS_LUMO": -3.803215470085499}


unique_id: bc9f81477d430e53c2addd9c618e8c3e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.4503814346520585, "E_LUMO": -2.2076055277691466, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7233886538424485, "E_gap": 3.515783126073302, "KS_HOMO": -4.525699778929328, "E_HOMO": -5.7233886538424485, "LQual1": 0.376492171561, "E_opt_LUMO": -4.27300721919039, "LQual2": 0.218608357681, "UsedE1": 1.45029239766, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72222222222, "KS_gap": 0.9441698586190119, "DBScreen": 1, "KS_LUMO": -3.5815299203103157}


unique_id: f3be282e464ad585b5f73d82102b4f58
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.6360585138423858, "E_LUMO": -2.3331604800987407, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5328044299990324, "E_gap": 4.199643949900292, "KS_HOMO": -5.288835518939704, "E_HOMO": -6.532804429999032, "LQual1": 0.147511086784, "E_opt_LUMO": -4.896745916156647, "LQual2": 0.0582906713903, "UsedE1": 1.63588390501, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.5306122449, "KS_gap": 1.7538289135518101, "DBScreen": 1, "KS_LUMO": -3.535006605387894}


unique_id: 89421298ae8ad10c6316632810e1067c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.2544136657677427, "E_LUMO": -2.172558179617454, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2350984825836804, "E_gap": 3.0625403029662266, "KS_HOMO": -4.136636054305955, "E_HOMO": -5.23509848258368, "LQual1": 0.461901771767, "E_opt_LUMO": -3.9806848168159377, "LQual2": 0.37399143456, "UsedE1": 1.2537917088, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.23505976096, "KS_gap": 0.6359047985144399, "DBScreen": 1, "KS_LUMO": -3.5007312557915147}


unique_id: f66c0926868ceb1833c81c1037599b51
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4511596486581766, "E_LUMO": -2.6389476616723186, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1971008103879512, "E_gap": 3.5581531487156326, "KS_HOMO": -4.789130510273658, "E_HOMO": -6.197100810387951, "LQual1": 0.234113975574, "E_opt_LUMO": -4.745941161729775, "LQual2": 0.106484098568, "UsedE1": 1.45199063232, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.19858156028, "KS_gap": 1.0295039693632773, "DBScreen": 1, "KS_LUMO": -3.759626540910381}


unique_id: 64680230f2981df309bf6bfd563504dd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2063420905193425, "E_LUMO": -2.5297749742503584, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7276464693189837, "E_gap": 3.1978714950686253, "KS_HOMO": -4.575614684866885, "E_HOMO": -5.727646469318984, "LQual1": 0.375607507944, "E_opt_LUMO": -4.521304378799641, "LQual2": 0.217488863471, "UsedE1": 1.20622568093, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72701949861, "KS_gap": 0.8883245570595624, "DBScreen": 1, "KS_LUMO": -3.6872901278073225}


unique_id: 95f73233d1c1a3e61f1f48660309f28a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.1394195778237872, "E_LUMO": -2.6607891510103627, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8226293509420657, "E_gap": 3.161840199931703, "KS_HOMO": -4.6578303737794196, "E_HOMO": -5.822629350942066, "LQual1": 0.346741932094, "E_opt_LUMO": -4.6832097731182785, "LQual2": 0.190148801471, "UsedE1": 1.13970588235, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.82352941176, "KS_gap": 0.8038904205811437, "DBScreen": 1, "KS_LUMO": -3.853939953198276}


unique_id: dcc52ccab227cc33cebf3308973e7a99
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.0540794549182237, "E_LUMO": -2.360066087855216, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5654096589025812, "E_gap": 3.205343571047365, "KS_HOMO": -4.503082964544457, "E_HOMO": -5.565409658902581, "LQual1": 0.418135197581, "E_opt_LUMO": -4.5113302039843575, "LQual2": 0.267066997164, "UsedE1": 1.05442176871, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.56565656566, "KS_gap": 0.867547347777748, "DBScreen": 1, "KS_LUMO": -3.6355356167667088}


unique_id: 4d7c7c55b408730b9f848f7218afa360
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.327239614230166, "E_LUMO": -2.5169942056355694, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.735518609358337, "E_gap": 3.2185244037227676, "KS_HOMO": -4.600038004374391, "E_HOMO": -5.735518609358337, "LQual1": 0.372895241182, "E_opt_LUMO": -4.408278995128171, "LQual2": 0.214715485648, "UsedE1": 1.32762312634, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73669467787, "KS_gap": 0.8997225163727967, "DBScreen": 1, "KS_LUMO": -3.7003154880015945}


unique_id: 2a75f112e46d99dc275cfeb4139277a6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4544302404195832, "E_LUMO": -2.48564939523078, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1773267357077657, "E_gap": 3.6916773404769856, "KS_HOMO": -5.145719676952729, "E_HOMO": -6.177326735707766, "LQual1": 0.240586558989, "E_opt_LUMO": -4.7228964952881825, "LQual2": 0.110592208568, "UsedE1": 1.45369284877, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.17543859649, "KS_gap": 1.591532934193498, "DBScreen": 1, "KS_LUMO": -3.554186742759231}


unique_id: f610cbd3a077f02ea6b062df26357c96
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.0643775909045416, "E_LUMO": -2.3392225996578873, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1557785247625816, "E_gap": 2.8165559251046943, "KS_HOMO": -4.110258586603872, "E_HOMO": -5.155778524762582, "LQual1": 0.487254224938, "E_opt_LUMO": -4.09140093385804, "LQual2": 0.421632083354, "UsedE1": 1.0643776824, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.15563839702, "KS_gap": 0.5119354424645488, "DBScreen": 1, "KS_LUMO": -3.5983231441393233}


unique_id: 724433a4042ac108c62d038680f48eee
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.1745945354766718, "E_LUMO": -2.2943278125446795, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1778712738898776, "E_gap": 2.883543461345198, "KS_HOMO": -4.1521393038382515, "E_HOMO": -5.177871273889878, "LQual1": 0.483868841072, "E_opt_LUMO": -4.003276738413206, "LQual2": 0.410898298104, "UsedE1": 1.17424242424, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.17758784425, "KS_gap": 0.6117609232464889, "DBScreen": 1, "KS_LUMO": -3.5403783805917626}


unique_id: c0220d073616ee3a4bad23eb68d8367b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.367886884376162, "E_LUMO": -2.504487066302545, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7503011674568825, "E_gap": 3.2458141011543375, "KS_HOMO": -4.531209742431067, "E_HOMO": -5.7503011674568825, "LQual1": 0.368176946474, "E_opt_LUMO": -4.3824142830807205, "LQual2": 0.210217159761, "UsedE1": 1.36714443219, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75141242938, "KS_gap": 0.819483990099573, "DBScreen": 1, "KS_LUMO": -3.7117257523314944}


unique_id: 3d61e8f4a933fba86b1e578b713f34f2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6266518096130085, "E_LUMO": -2.331186198969476, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1461369273422406, "E_gap": 3.8149507283727644, "KS_HOMO": -5.090588967070398, "E_HOMO": -6.146136927342241, "LQual1": 0.249066772533, "E_opt_LUMO": -4.519485117729232, "LQual2": 0.116097253648, "UsedE1": 1.62729658793, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.14532871972, "KS_gap": 1.6362473049844635, "DBScreen": 1, "KS_LUMO": -3.454341662085935}


unique_id: a4e503c4f226469404b038e33adf7241
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.2161619454308266, "E_LUMO": -2.2645627944351645, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6497940991214364, "E_gap": 3.385231304686272, "KS_HOMO": -4.503141499514097, "E_HOMO": -5.649794099121436, "LQual1": 0.397274020644, "E_opt_LUMO": -4.43363215369061, "LQual2": 0.240927470584, "UsedE1": 1.21568627451, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64893617021, "KS_gap": 0.9210096217917494, "DBScreen": 1, "KS_LUMO": -3.5821318777223476}


unique_id: edf99bfa9556731af48b3b05721eb8e4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.5210573162646597, "E_LUMO": -2.4466558478428624, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2158585135873636, "E_gap": 3.7692026657445012, "KS_HOMO": -5.067046994688588, "E_HOMO": -6.215858513587364, "LQual1": 0.22968718165, "E_opt_LUMO": -4.694801197322704, "LQual2": 0.103729694939, "UsedE1": 1.52147239264, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.21428571429, "KS_gap": 1.5338157850666692, "DBScreen": 1, "KS_LUMO": -3.5332312096219187}


unique_id: c7d3a66a348e4e35ca6b4582bbf6539d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.7028196749350855, "E_LUMO": -2.32565299970895, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.522440310852062, "E_gap": 4.196787311143112, "KS_HOMO": -5.294725754639196, "E_HOMO": -6.522440310852062, "LQual1": 0.150019130943, "E_opt_LUMO": -4.819620635916976, "LQual2": 0.0595237196967, "UsedE1": 1.7032967033, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.52032520325, "KS_gap": 1.8248225729905032, "DBScreen": 1, "KS_LUMO": -3.469903181648693}


unique_id: 76bcf08d10afd8b798d7fed9eeea4ad6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.1949275273765352, "E_LUMO": -2.2942072824413344, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6856005987112894, "E_gap": 3.391393316269955, "KS_HOMO": -4.52714372212827, "E_HOMO": -5.685600598711289, "LQual1": 0.38603153006, "E_opt_LUMO": -4.490673071334754, "LQual2": 0.229128392035, "UsedE1": 1.19460500963, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6847826087, "KS_gap": 0.9136946187862258, "DBScreen": 1, "KS_LUMO": -3.613449103342044}


unique_id: 106b4862d10c1a2b26e908cd9ff5da10
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.1235994974856567, "E_LUMO": -2.2478794994151485, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.054696561736364, "E_gap": 2.8068170623212154, "KS_HOMO": -4.104958550381883, "E_HOMO": -5.054696561736364, "LQual1": 0.460594061968, "E_opt_LUMO": -3.9310970642507073, "LQual2": 0.436821465221, "UsedE1": 1.1231884058, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.05442176871, "KS_gap": 0.6377556925330938, "DBScreen": 1, "KS_LUMO": -3.4672028578487892}


unique_id: 437b6e5488809a63498ea85c2af4036f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5243105085282878, "E_LUMO": -2.537793050263872, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1208842171597553, "E_gap": 3.5830911668958834, "KS_HOMO": -4.9374442495906, "E_HOMO": -6.120884217159755, "LQual1": 0.256630482605, "E_opt_LUMO": -4.5965737086314675, "LQual2": 0.121071638971, "UsedE1": 1.52521525215, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.11965811966, "KS_gap": 1.168168525100239, "DBScreen": 1, "KS_LUMO": -3.769275724490361}


unique_id: e22afd2a7805ad8b4030f87b14eec15d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.5807041579291763, "E_LUMO": -2.2747695760701845, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9514010981188221, "E_gap": 3.6766315220486376, "KS_HOMO": -4.645256621209286, "E_HOMO": -5.951401098118822, "LQual1": 0.305914295943, "E_opt_LUMO": -4.370696940189646, "LQual2": 0.156657724132, "UsedE1": 1.58163265306, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.95275590551, "KS_gap": 1.2441001774450595, "DBScreen": 1, "KS_LUMO": -3.401156443764226}


unique_id: 9cf1c4f2ea449fafabbaff9eeb806979
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3326320578240711, "E_LUMO": -2.2947594189688516, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.49772896821446, "E_gap": 3.2029695492456085, "KS_HOMO": -4.544991518132425, "E_HOMO": -5.49772896821446, "LQual1": 0.435177670826, "E_opt_LUMO": -4.165096910390389, "LQual2": 0.290586380197, "UsedE1": 1.33333333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.49758454106, "KS_gap": 0.9172042484149752, "DBScreen": 1, "KS_LUMO": -3.6277872697174502}


unique_id: ec394fcb1c76a7fc43b02448b579e9e3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.5135789597794655, "E_LUMO": -2.3856795086360307, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9750212341036786, "E_gap": 3.589341725467648, "KS_HOMO": -4.5997709450947815, "E_HOMO": -5.975021234103679, "LQual1": 0.299401429497, "E_opt_LUMO": -4.461442274324213, "LQual2": 0.151632336874, "UsedE1": 1.51404151404, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.97452229299, "KS_gap": 1.0963559754376835, "DBScreen": 1, "KS_LUMO": -3.503414969657098}


unique_id: 61a07af887d23f72164f1067897ba5a4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.6839383270678354, "E_LUMO": -2.617932361780845, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 3.00011282736682, "E_gap": 4.382180465585975, "KS_HOMO": -5.7423925051058164, "E_HOMO": -7.00011282736682, "LQual1": 0.05546972938, "E_opt_LUMO": -5.316174500298985, "LQual2": 0.0184749985757, "UsedE1": 1.6847826087, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 3.00242130751, "KS_gap": 1.860163300370432, "DBScreen": 1, "KS_LUMO": -3.8822292047353844}


unique_id: 835e25aaf18e54111499e5de3299b6f8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4298963949937615, "E_LUMO": -2.3450765378593132, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6717923707626596, "E_gap": 3.3267158329033464, "KS_HOMO": -4.345913814570206, "E_HOMO": -5.67179237076266, "LQual1": 0.390146841542, "E_opt_LUMO": -4.241895975768898, "LQual2": 0.233458835826, "UsedE1": 1.43021914648, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67115902965, "KS_gap": 0.9423000090362805, "DBScreen": 1, "KS_LUMO": -3.403613805533926}


unique_id: 2ee7a6c392e342fe783fd7585043c4f0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.1470630506519228, "E_LUMO": -2.5636834289008448, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7067863281881728, "E_gap": 3.143102899287328, "KS_HOMO": -4.560821469257031, "E_HOMO": -5.706786328188173, "LQual1": 0.380511088754, "E_opt_LUMO": -4.55972327753625, "LQual2": 0.223089968971, "UsedE1": 1.14708603145, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.70563961486, "KS_gap": 0.8443750130802039, "DBScreen": 1, "KS_LUMO": -3.7164464561768273}


unique_id: d2dcfd64c7aaeb89d94d53eada3b7231
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.1417392574951464, "E_LUMO": -2.3111211317472, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1892375076561166, "E_gap": 2.878116375908917, "KS_HOMO": -4.077256215391019, "E_HOMO": -5.189237507656117, "LQual1": 0.481899759894, "E_opt_LUMO": -4.04749825016097, "LQual2": 0.405339878685, "UsedE1": 1.14180478821, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.18887823586, "KS_gap": 0.46903567463281126, "DBScreen": 1, "KS_LUMO": -3.6082205407582078}


unique_id: 7986217ad3c7fd746b1d17729f2c2bca
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2102096666059197, "E_LUMO": -2.510860690572372, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7235287526835918, "E_gap": 3.21266806211122, "KS_HOMO": -4.561172808290406, "E_HOMO": -5.723528752683592, "LQual1": 0.376060779296, "E_opt_LUMO": -4.513319086077672, "LQual2": 0.218054597027, "UsedE1": 1.20975609756, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72461752434, "KS_gap": 0.9012975131838736, "DBScreen": 1, "KS_LUMO": -3.6598752951065325}


unique_id: 87e3b12ad603a9d71eb76a88590db46c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.0330379960007576, "E_LUMO": -2.57650502228239, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.58959871453294, "E_gap": 3.01309369225055, "KS_HOMO": -4.553100638966522, "E_HOMO": -5.58959871453294, "LQual1": 0.410776825236, "E_opt_LUMO": -4.556560718532182, "LQual2": 0.258391873939, "UsedE1": 1.03333333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58974358974, "KS_gap": 0.8519563346771757, "DBScreen": 1, "KS_LUMO": -3.7011443042893464}


unique_id: 8dfc97b0b1931fe283b495b421e07a99
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.628434001616256, "E_LUMO": -2.4557957541543374, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3401966069794753, "E_gap": 3.884400852825138, "KS_HOMO": -5.178077910600721, "E_HOMO": -6.340196606979475, "LQual1": 0.195364569102, "E_opt_LUMO": -4.711762605363219, "LQual2": 0.0835025980838, "UsedE1": 1.62943495401, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.33962264151, "KS_gap": 1.5422607625146267, "DBScreen": 1, "KS_LUMO": -3.6358171480860944}


unique_id: e6612954b115b42582fea412d7bf8a30
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.2362388990031832, "E_LUMO": -2.230283752944615, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3117871976012339, "E_gap": 3.0815034446566187, "KS_HOMO": -4.281616974676735, "E_HOMO": -5.311787197601234, "LQual1": 0.467047462909, "E_opt_LUMO": -4.075548298598051, "LQual2": 0.355935364878, "UsedE1": 1.23629112662, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.31216931217, "KS_gap": 0.7607491195157681, "DBScreen": 1, "KS_LUMO": -3.5208678551609673}


unique_id: d11fb08b37837c2ef97b072c2b1b146b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.5147006054180565, "E_LUMO": -2.3764290651926103, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9411460007542019, "E_gap": 3.5647169355615915, "KS_HOMO": -4.966404623864562, "E_HOMO": -5.941146000754202, "LQual1": 0.30978100708, "E_opt_LUMO": -4.426445395336145, "LQual2": 0.159637148003, "UsedE1": 1.51404151404, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.94053208138, "KS_gap": 1.4642028579444561, "DBScreen": 1, "KS_LUMO": -3.5022017659201055}


unique_id: b1662751d82b8be8ff93f0b8ada31c7c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.2277506326109915, "E_LUMO": -2.209222021186406, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.240337863174318, "E_gap": 3.031115841987912, "KS_HOMO": -4.11189009685925, "E_HOMO": -5.240337863174318, "LQual1": 0.471892460784, "E_opt_LUMO": -4.012587230563327, "LQual2": 0.380558436116, "UsedE1": 1.22772277228, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.24, "KS_gap": 0.5578793326502653, "DBScreen": 1, "KS_LUMO": -3.554010764208985}


unique_id: c355764de6e9fdd58171161a1decedf6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3393694526924946, "E_LUMO": -2.7308136064018527, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0151178091131214, "E_gap": 3.2843042027112688, "KS_HOMO": -4.7207013861032445, "E_HOMO": -6.015117809113121, "LQual1": 0.286879725649, "E_opt_LUMO": -4.675748356420627, "LQual2": 0.142283089737, "UsedE1": 1.33909287257, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0162601626, "KS_gap": 0.8920100384874297, "DBScreen": 1, "KS_LUMO": -3.828691347615815}


unique_id: e1b4fad0689178f3ce0fb6bd86314f58
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.123230920764854, "E_LUMO": -2.3619019004086113, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5131205357134832, "E_gap": 3.151218635304872, "KS_HOMO": -4.524719020629427, "E_HOMO": -5.513120535713483, "LQual1": 0.431730344773, "E_opt_LUMO": -4.389889614948629, "LQual2": 0.28515092933, "UsedE1": 1.1231884058, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51404151404, "KS_gap": 0.8922068779039227, "DBScreen": 1, "KS_LUMO": -3.6325121427255045}


unique_id: 3b68c940786433a2b7cf7f1f32a38e2d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.1683312368725183, "E_LUMO": -2.352220120098764, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2892511841967007, "E_gap": 2.937031064097937, "KS_HOMO": -4.158323824407162, "E_HOMO": -5.289251184196701, "LQual1": 0.464807148777, "E_opt_LUMO": -4.120919947324182, "LQual2": 0.360600384777, "UsedE1": 1.16870876532, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.28898128898, "KS_gap": 0.44793564686989606, "DBScreen": 1, "KS_LUMO": -3.7103881775372662}


unique_id: 95f696280f9a2bf385e6d53006782e22
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.4074275868376844, "E_LUMO": -2.4558743261085283, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6869161735552325, "E_gap": 3.231041847446704, "KS_HOMO": -4.518286519895391, "E_HOMO": -5.6869161735552325, "LQual1": 0.385344072686, "E_opt_LUMO": -4.279488586717548, "LQual2": 0.228409591471, "UsedE1": 1.40749148695, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.68707482993, "KS_gap": 0.8771681456859755, "DBScreen": 1, "KS_LUMO": -3.641118374209416}


unique_id: a82bb4884d30d74820e999bbf3de6799
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1441518759894507, "E_LUMO": -2.6159891291654276, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.648150642661676, "E_gap": 3.0321615134962485, "KS_HOMO": -4.537317948560749, "E_HOMO": -5.648150642661676, "LQual1": 0.397274020644, "E_opt_LUMO": -4.503998766672225, "LQual2": 0.240927470584, "UsedE1": 1.14391143911, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64893617021, "KS_gap": 0.8705356447768442, "DBScreen": 1, "KS_LUMO": -3.6667823037839047}


unique_id: a006ef31c542df00eaea03639ecb6d6f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5499624447891165, "E_LUMO": -2.31667579745681, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.239460071868166, "E_gap": 3.922784274411356, "KS_HOMO": -4.658094799022109, "E_HOMO": -6.239460071868166, "LQual1": 0.223033625494, "E_opt_LUMO": -4.689497627079049, "LQual2": 0.0996456681645, "UsedE1": 1.55, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.23826714801, "KS_gap": 1.1200201263024554, "DBScreen": 1, "KS_LUMO": -3.5380746727196537}


unique_id: 17885699f8fe5566a7faf6418a426c29
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.629868880007166, "E_LUMO": -2.323187538858292, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.213027774033776, "E_gap": 3.889840235175484, "KS_HOMO": -5.083780169863151, "E_HOMO": -6.213027774033776, "LQual1": 0.22968718165, "E_opt_LUMO": -4.58315889402661, "LQual2": 0.103729694939, "UsedE1": 1.62943495401, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.21428571429, "KS_gap": 1.637138571532466, "DBScreen": 1, "KS_LUMO": -3.446641598330685}


unique_id: f2ff9cf6a7c1c7442b2341dc5a6ed92b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.161170106457007, "E_LUMO": -2.389135731063334, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.246602344032567, "E_gap": 2.857466612969233, "KS_HOMO": -4.171661409672103, "E_HOMO": -5.246602344032567, "LQual1": 0.470544965813, "E_opt_LUMO": -4.08543223757556, "LQual2": 0.37757438789, "UsedE1": 1.16104868914, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.24623115578, "KS_gap": 0.4517496795924525, "DBScreen": 1, "KS_LUMO": -3.7199117300796503}


unique_id: 7353b38ae751990e9162e6b24d763e79
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.1939204621550061, "E_LUMO": -2.4924846744100932, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.667846185727626, "E_gap": 3.175361511317533, "KS_HOMO": -4.537148660630563, "E_HOMO": -5.667846185727626, "LQual1": 0.390848827017, "E_opt_LUMO": -4.47392572357262, "LQual2": 0.234194095543, "UsedE1": 1.19345524543, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.66890982503, "KS_gap": 0.8930970813314287, "DBScreen": 1, "KS_LUMO": -3.644051579299134}


unique_id: 7a94829d6eb5204340022e9dcdc2e0a7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.431973301752123, "E_LUMO": -2.334693703304083, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7492054557831125, "E_gap": 3.4145117524790294, "KS_HOMO": -4.370159876332713, "E_HOMO": -5.7492054557831125, "LQual1": 0.368963885831, "E_opt_LUMO": -4.3172321540309895, "LQual2": 0.210964028269, "UsedE1": 1.43187066975, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74894217207, "KS_gap": 0.9628120287649482, "DBScreen": 1, "KS_LUMO": -3.407347847567765}


unique_id: c81f5bddf9ab466d4dd6395f0dcedb7b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.7547511654144046, "E_LUMO": -2.226571887201885, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.884534038851257, "E_gap": 4.657962151649372, "KS_HOMO": -5.50275081933972, "E_HOMO": -6.884534038851257, "LQual1": 0.0732138467068, "E_opt_LUMO": -5.129782873436852, "LQual2": 0.0253886726483, "UsedE1": 1.75388967468, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.88372093023, "KS_gap": 1.9677996541644034, "DBScreen": 1, "KS_LUMO": -3.534951165175317}


unique_id: 73fd023446b1d2915c682dd7c0bba794
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.5576455449403284, "E_LUMO": -2.367467225347923, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1298642650017428, "E_gap": 3.7623970396538198, "KS_HOMO": -5.071027896417399, "E_HOMO": -6.129864265001743, "LQual1": 0.253316502447, "E_opt_LUMO": -4.572218720061414, "LQual2": 0.118895326148, "UsedE1": 1.55778894472, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13058419244, "KS_gap": 1.5712063800900284, "DBScreen": 1, "KS_LUMO": -3.4998215163273705}


unique_id: 79ed8228297d5b22d67042f6cd926d8d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4600080955175372, "E_LUMO": -2.4075031475551896, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9028000721947365, "E_gap": 3.495296924639547, "KS_HOMO": -4.616739873028221, "E_HOMO": -5.9028000721947365, "LQual1": 0.321881169055, "E_opt_LUMO": -4.442791976677199, "LQual2": 0.169247195342, "UsedE1": 1.4605418139, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9018404908, "KS_gap": 1.0860416228984402, "DBScreen": 1, "KS_LUMO": -3.530698250129781}


unique_id: 751ce2b1f49f951a49e36cfe089e3614
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.1356948409701317, "E_LUMO": -2.5848714456788002, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5636462189884242, "E_gap": 2.978774773309624, "KS_HOMO": -4.592110666332952, "E_HOMO": -5.563646218988424, "LQual1": 0.418698624255, "E_opt_LUMO": -4.427951378018292, "LQual2": 0.267764523414, "UsedE1": 1.13553113553, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.56368221942, "KS_gap": 0.8817070753554783, "DBScreen": 1, "KS_LUMO": -3.710403590977474}


unique_id: 89fb7f0c0c7318387a0a1969fb321dc0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.498409608083648, "E_LUMO": -2.378127904596113, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8563424615210806, "E_gap": 3.478214556924968, "KS_HOMO": -4.588706761191288, "E_HOMO": -5.856342461521081, "LQual1": 0.335915495994, "E_opt_LUMO": -4.357932853437433, "LQual2": 0.180960928487, "UsedE1": 1.49758454106, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85628742515, "KS_gap": 1.135550326959263, "DBScreen": 1, "KS_LUMO": -3.453156434232025}


unique_id: 36e8920ef982a66be1f127958a62c6e1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3109000407583835, "E_LUMO": -2.532499480539286, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5307447696661711, "E_gap": 2.998245289126885, "KS_HOMO": -4.58921986098117, "E_HOMO": -5.530744769666171, "LQual1": 0.428108495412, "E_opt_LUMO": -4.219844728907788, "LQual2": 0.279651517164, "UsedE1": 1.31078224101, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.53086419753, "KS_gap": 0.8860602621916152, "DBScreen": 1, "KS_LUMO": -3.7031595987895547}


unique_id: 9e00ef66168f748ddd9a5d36e859f6a9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.0533199221937366, "E_LUMO": -2.316735906406848, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.316262464854276, "E_gap": 2.999526558447428, "KS_HOMO": -4.226541094980737, "E_HOMO": -5.316262464854276, "LQual1": 0.467582491639, "E_opt_LUMO": -4.262942542660539, "LQual2": 0.355211860584, "UsedE1": 1.05352591334, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.31634819533, "KS_gap": 0.6610154905845826, "DBScreen": 1, "KS_LUMO": -3.5655256043961545}


unique_id: 517e786706d4033cc0e795d7e9f5645d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.590381745585887, "E_LUMO": -2.3681066245118245, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.356533037399686, "E_gap": 3.9884264128878613, "KS_HOMO": -5.09140108746603, "E_HOMO": -6.356533037399686, "LQual1": 0.190802952327, "E_opt_LUMO": -4.766151291813799, "LQual2": 0.0809373813903, "UsedE1": 1.58974358974, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.35741444867, "KS_gap": 1.519129451505643, "DBScreen": 1, "KS_LUMO": -3.572271635960387}


unique_id: 70da6c02b49102843a422f6e790ca151
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4176436282127725, "E_LUMO": -2.4305238279455352, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9734727200017232, "E_gap": 3.542948892056188, "KS_HOMO": -4.599458136670838, "E_HOMO": -5.973472720001723, "LQual1": 0.299401429497, "E_opt_LUMO": -4.555829091788951, "LQual2": 0.151632336874, "UsedE1": 1.41714285714, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.97452229299, "KS_gap": 1.0244623555382626, "DBScreen": 1, "KS_LUMO": -3.574995781132575}


unique_id: a6b1f615d0349710952c96431e5c69dc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.1602849397620503, "E_LUMO": -2.2435355041675393, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2347454700743583, "E_gap": 2.991209965906819, "KS_HOMO": -4.107997182026936, "E_HOMO": -5.234745470074358, "LQual1": 0.472942770203, "E_opt_LUMO": -4.074460530312308, "LQual2": 0.382931081681, "UsedE1": 1.15996258185, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.23505976096, "KS_gap": 0.5334803285992686, "DBScreen": 1, "KS_LUMO": -3.5745168534276672}


unique_id: 10409fbd646d3977af512f5f18529704
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2191920825495117, "E_LUMO": -2.222824054069406, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1520120216894156, "E_gap": 2.9291879676200097, "KS_HOMO": -4.093113100085561, "E_HOMO": -5.152012021689416, "LQual1": 0.450030101598, "E_opt_LUMO": -3.932819939139904, "LQual2": 0.390509991386, "UsedE1": 1.21927236971, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.15241635688, "KS_gap": 0.5991081439074151, "DBScreen": 1, "KS_LUMO": -3.494004956178146}


unique_id: 2351b1fb0d65941d8043275157785cca
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.697719878910675, "E_LUMO": -2.5815099722464083, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.8033013770346997, "E_gap": 4.221791404788291, "KS_HOMO": -5.429812490958632, "E_HOMO": -6.8033013770347, "LQual1": 0.0857531896469, "E_opt_LUMO": -5.105581498124025, "LQual2": 0.0305668627612, "UsedE1": 1.69863013699, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.80542986425, "KS_gap": 1.6181899738396641, "DBScreen": 1, "KS_LUMO": -3.811622517118968}


unique_id: 95216d7a2ca5ce65d6d909783e5e30d1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.396614845496856, "E_LUMO": -2.466273044191439, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7475364655415433, "E_gap": 3.281263421350104, "KS_HOMO": -4.544404520416914, "E_HOMO": -5.747536465541543, "LQual1": 0.369756796203, "E_opt_LUMO": -4.350921620044687, "LQual2": 0.211715584923, "UsedE1": 1.3963963964, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74647887324, "KS_gap": 1.009654280268529, "DBScreen": 1, "KS_LUMO": -3.534750240148385}


unique_id: 2f2bcf5d308813c1f5d086ac39f30bc9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.7042860034346177, "E_LUMO": -2.2365415499067467, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.6119348182131716, "E_gap": 4.375393268306425, "KS_HOMO": -5.11424559509552, "E_HOMO": -6.611934818213172, "LQual1": 0.12854416584, "E_opt_LUMO": -4.907648814778554, "LQual2": 0.0492407086887, "UsedE1": 1.7032967033, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.61052631579, "KS_gap": 1.5841475033356955, "DBScreen": 1, "KS_LUMO": -3.5300980917598244}


unique_id: a5942d266fa4267ef570d1c1d1e0b0c1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.1959092949830392, "E_LUMO": -2.4634626884899262, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3515645105628664, "E_gap": 2.88810182207294, "KS_HOMO": -4.328822627856613, "E_HOMO": -5.351564510562866, "LQual1": 0.467707779595, "E_opt_LUMO": -4.155655215579827, "LQual2": 0.345877446685, "UsedE1": 1.19575699132, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.35223555071, "KS_gap": 0.7545796891193817, "DBScreen": 1, "KS_LUMO": -3.574242938737231}


unique_id: c19f05e840e7a5adf331f99be9ecbab6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2573238272386789, "E_LUMO": -2.6764135620384195, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7885411828455062, "E_gap": 3.1121276208070867, "KS_HOMO": -4.485568854969174, "E_HOMO": -5.788541182845506, "LQual1": 0.356572214652, "E_opt_LUMO": -4.531217355606827, "LQual2": 0.199277858673, "UsedE1": 1.25760649087, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.78932178932, "KS_gap": 0.7573388416306774, "DBScreen": 1, "KS_LUMO": -3.728230013338497}


unique_id: c1836517159841289814c221607b9fd9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.757124166776407, "E_LUMO": -2.371429025933935, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 3.01627966024148, "E_gap": 4.644850634307545, "KS_HOMO": -5.687774259232097, "E_HOMO": -7.01627966024148, "LQual1": 0.0533004564086, "E_opt_LUMO": -5.259155493465073, "LQual2": 0.0176665222451, "UsedE1": 1.75637393768, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 3.01703163017, "KS_gap": 1.9627381060058902, "DBScreen": 1, "KS_LUMO": -3.725036153226207}


unique_id: 25108e74419d296ff5be1862c25a1753
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.187590321295147, "E_LUMO": -2.3369444680935203, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5017893232097776, "E_gap": 3.1648448551162573, "KS_HOMO": -4.529642903309153, "E_HOMO": -5.501789323209778, "LQual1": 0.434352698915, "E_opt_LUMO": -4.314199001914631, "LQual2": 0.289334942987, "UsedE1": 1.1877394636, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.50121065375, "KS_gap": 0.8976033126153684, "DBScreen": 1, "KS_LUMO": -3.6320395906937843}


unique_id: 5951c89798f686be05aae06ca210845f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.65978726239166, "E_LUMO": -2.1620742869954483, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3267092818634865, "E_gap": 4.164634994868038, "KS_HOMO": -4.669447688678237, "E_HOMO": -6.3267092818634865, "LQual1": 0.198967094416, "E_opt_LUMO": -4.666922019471826, "LQual2": 0.0855237591322, "UsedE1": 1.65997322624, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.32645403377, "KS_gap": 1.2343399680487588, "DBScreen": 1, "KS_LUMO": -3.4351077206294782}


unique_id: 75118c749b46cc92d1f0941d4089b3e2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6696368594206206, "E_LUMO": -2.719324224523689, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.8812842234550544, "E_gap": 4.161959998931366, "KS_HOMO": -5.471788208709396, "E_HOMO": -6.881284223455054, "LQual1": 0.0732138467068, "E_opt_LUMO": -5.211647364034434, "LQual2": 0.0253886726483, "UsedE1": 1.66890982503, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.88372093023, "KS_gap": 1.4947437906218246, "DBScreen": 1, "KS_LUMO": -3.977044418087571}


unique_id: cbb25546c9ca1db9cd43d45cb4638741
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.1765142784881846, "E_LUMO": -2.557261189886731, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5510063512931538, "E_gap": 2.993745161406423, "KS_HOMO": -4.560025197128944, "E_HOMO": -5.551006351293154, "LQual1": 0.422086875387, "E_opt_LUMO": -4.374492072804969, "LQual2": 0.271973720511, "UsedE1": 1.17647058824, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.55193992491, "KS_gap": 0.8562799708294584, "DBScreen": 1, "KS_LUMO": -3.7037452262994854}


unique_id: 4fa588b033d5cf0a06d26242d476bf60
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1563694811319465, "E_LUMO": -2.7210856726786687, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7797447863532625, "E_gap": 3.0586591136745938, "KS_HOMO": -4.65253824739694, "E_HOMO": -5.7797447863532625, "LQual1": 0.359598238384, "E_opt_LUMO": -4.623375305221316, "LQual2": 0.202129009802, "UsedE1": 1.15671641791, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77905308465, "KS_gap": 0.83399960238726, "DBScreen": 1, "KS_LUMO": -3.81853864500968}


unique_id: 6d9262a45c4e5c38b33d3d4898144e8f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.5438304858029142, "E_LUMO": -2.2253731864819883, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8029651432028686, "E_gap": 3.5775919567208803, "KS_HOMO": -4.639353312013671, "E_HOMO": -5.802965143202869, "LQual1": 0.353138320064, "E_opt_LUMO": -4.2591346573999544, "LQual2": 0.195934809842, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8023255814, "KS_gap": 1.2720434338911173, "DBScreen": 1, "KS_LUMO": -3.3673098781225534}


unique_id: 3279bebe1ffc8526cb8c85f702f55559
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.6104729158676037, "E_LUMO": -2.269779488092013, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.562021650771385, "E_gap": 4.292242162679372, "KS_HOMO": -5.236618031989841, "E_HOMO": -6.562021650771385, "LQual1": 0.140429521537, "E_opt_LUMO": -4.951548734903781, "LQual2": 0.0548128132451, "UsedE1": 1.61038961039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.56198347107, "KS_gap": 1.6708825659161608, "DBScreen": 1, "KS_LUMO": -3.56573546607368}


unique_id: be126b8a70bde096ba2dc8f77f94dfb4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.7589133669965804, "E_LUMO": -2.2122490528487333, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.7752510143077416, "E_gap": 4.563001961459008, "KS_HOMO": -5.458545920293621, "E_HOMO": -6.775251014307742, "LQual1": 0.09183820285, "E_opt_LUMO": -5.016337647311161, "LQual2": 0.0331061908661, "UsedE1": 1.75886524823, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.774049217, "KS_gap": 1.9743408548017247, "DBScreen": 1, "KS_LUMO": -3.484205065491896}


unique_id: 2cbe0b838032a973d1fd13d0a2b255eb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1810819813850912, "E_LUMO": -2.6066710456107103, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6910829566189705, "E_gap": 3.08441191100826, "KS_HOMO": -4.566502261303721, "E_HOMO": -5.6910829566189705, "LQual1": 0.383949441779, "E_opt_LUMO": -4.510000975233879, "LQual2": 0.226963661955, "UsedE1": 1.18095238095, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69167803547, "KS_gap": 0.9033317749449981, "DBScreen": 1, "KS_LUMO": -3.6631704863587227}


unique_id: 528663a68f5ca8ce931508aa71b96611
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2619556149467144, "E_LUMO": -2.7472202930405274, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0426179657293915, "E_gap": 3.295397672688864, "KS_HOMO": -4.779370998316796, "E_HOMO": -6.0426179657293915, "LQual1": 0.278849780847, "E_opt_LUMO": -4.780662350782677, "LQual2": 0.136501465302, "UsedE1": 1.26144455748, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.04283360791, "KS_gap": 0.9236619585868717, "DBScreen": 1, "KS_LUMO": -3.855709039729924}


unique_id: a98dbb1bf7d40c4bd917662c0de0b7fc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.6756709424183782, "E_LUMO": -2.2361615559537995, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4260100688958346, "E_gap": 4.189848512942035, "KS_HOMO": -5.105894597707464, "E_HOMO": -6.426010068895835, "LQual1": 0.173440701319, "E_opt_LUMO": -4.750339126477456, "LQual2": 0.0714743535274, "UsedE1": 1.67567567568, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.42661448141, "KS_gap": 1.608631153742436, "DBScreen": 1, "KS_LUMO": -3.497263443965028}


unique_id: 142e2d4a8d6c3948a82f8979695f9b70
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.5423495008691361, "E_LUMO": -2.556618534604695, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4184511535767115, "E_gap": 3.8618326189720165, "KS_HOMO": -4.787499066068017, "E_HOMO": -6.4184511535767115, "LQual1": 0.175925640203, "E_opt_LUMO": -4.876101652707575, "LQual2": 0.072782139858, "UsedE1": 1.54228855721, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.4171539961, "KS_gap": 0.9984114555019334, "DBScreen": 1, "KS_LUMO": -3.789087610566084}


unique_id: d5caafef3464a0968f026e1a37c05cc8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.52191002180939, "E_LUMO": -2.3502594819419755, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9390000286722398, "E_gap": 3.588740546730264, "KS_HOMO": -4.710145145621158, "E_HOMO": -5.93900002867224, "LQual1": 0.310745130037, "E_opt_LUMO": -4.41709000686285, "LQual2": 0.160384583245, "UsedE1": 1.52147239264, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9375, "KS_gap": 1.1909286175080536, "DBScreen": 1, "KS_LUMO": -3.519216528113104}


unique_id: f42f9ddd70d4ac0b5e29c945d1c98198
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4861039142306254, "E_LUMO": -2.2732625518356144, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8046621399595324, "E_gap": 3.531399588123918, "KS_HOMO": -4.6250960005248105, "E_HOMO": -5.804662139959532, "LQual1": 0.352607114067, "E_opt_LUMO": -4.318558225728907, "LQual2": 0.195355715616, "UsedE1": 1.48681055156, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.80494905386, "KS_gap": 1.227349583184996, "DBScreen": 1, "KS_LUMO": -3.3977464173398144}


unique_id: c70286704b9f2413004f28c3a99d0792
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.176625704854132, "E_LUMO": -2.2322230415952617, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1585097702595704, "E_gap": 2.9262867286643086, "KS_HOMO": -4.141671247475161, "E_HOMO": -5.15850977025957, "LQual1": 0.476819039817, "E_opt_LUMO": -3.9818840654054384, "LQual2": 0.411448687584, "UsedE1": 1.17647058824, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.15887850467, "KS_gap": 0.6113342845772305, "DBScreen": 1, "KS_LUMO": -3.5303369628979304}


unique_id: 15b1a5edf225e65f399224f88fde6d42
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3926556025747914, "E_LUMO": -2.49273420652969, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.854527102926454, "E_gap": 3.3617928963967643, "KS_HOMO": -4.576854236789905, "E_HOMO": -5.854527102926454, "LQual1": 0.336839522607, "E_opt_LUMO": -4.461871500351663, "LQual2": 0.181730355342, "UsedE1": 1.39325842697, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85351270553, "KS_gap": 1.029985348341111, "DBScreen": 1, "KS_LUMO": -3.546868888448794}


unique_id: 700eccbb694c596c6233068a14c0ffe9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3169855203917677, "E_LUMO": -2.689073068014409, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7464161915480645, "E_gap": 3.0573431235336557, "KS_HOMO": -4.617408996391468, "E_HOMO": -5.7464161915480645, "LQual1": 0.369756796203, "E_opt_LUMO": -4.429430671156297, "LQual2": 0.211715584923, "UsedE1": 1.31634819533, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74647887324, "KS_gap": 0.8141698611538088, "DBScreen": 1, "KS_LUMO": -3.8032391352376593}


unique_id: 84e14c16130324c0af9b4044befe825c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6457585452768626, "E_LUMO": -2.57701198742609, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5485623215705573, "E_gap": 3.9715503341444673, "KS_HOMO": -5.260986606918884, "E_HOMO": -6.548562321570557, "LQual1": 0.143889204669, "E_opt_LUMO": -4.902803776293695, "LQual2": 0.056511324737, "UsedE1": 1.64674634794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.54620123203, "KS_gap": 1.4745241675690917, "DBScreen": 1, "KS_LUMO": -3.7864624393497923}


unique_id: b96854d7ac155f4badf52f08b8490126
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.294451062232497, "E_LUMO": -2.6081991169859293, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6492196892273796, "E_gap": 3.0410205722414503, "KS_HOMO": -4.56395181207557, "E_HOMO": -5.64921968922738, "LQual1": 0.397274020644, "E_opt_LUMO": -4.354768626994883, "LQual2": 0.240927470584, "UsedE1": 1.29436325678, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64893617021, "KS_gap": 0.8893318160524157, "DBScreen": 1, "KS_LUMO": -3.674619996023154}


unique_id: 1100f19c4c5ff961ae3a76e409688ba5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.6588984502574249, "E_LUMO": -2.3762030066469606, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5185865227655313, "E_gap": 4.142383516118571, "KS_HOMO": -5.184156969685813, "E_HOMO": -6.518586522765531, "LQual1": 0.150019130943, "E_opt_LUMO": -4.859688072508106, "LQual2": 0.0595237196967, "UsedE1": 1.65997322624, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.52032520325, "KS_gap": 1.5016720041276317, "DBScreen": 1, "KS_LUMO": -3.6824849655581815}


unique_id: afac3c36550e0e1bfda7123d103f2275
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6670942239505848, "E_LUMO": -2.4543820346856364, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5728308079768567, "E_gap": 4.11844877329122, "KS_HOMO": -5.326351684648977, "E_HOMO": -6.572830807976857, "LQual1": 0.137803324946, "E_opt_LUMO": -4.905736584026272, "LQual2": 0.053565485987, "UsedE1": 1.66666666667, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.57261410788, "KS_gap": 1.6898413167178208, "DBScreen": 1, "KS_LUMO": -3.6365103679311566}


unique_id: 7afdf900afb7b783666ad36dcec0d494
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.030299370025432, "E_LUMO": -2.5495216409944987, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.363456653184926, "E_gap": 2.813935012190427, "KS_HOMO": -4.284673856421305, "E_HOMO": -5.363456653184926, "LQual1": 0.466592677964, "E_opt_LUMO": -4.333157283159494, "LQual2": 0.342042535701, "UsedE1": 1.02990033223, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.36413641364, "KS_gap": 0.6489857065274078, "DBScreen": 1, "KS_LUMO": -3.6356881498938973}


unique_id: eca5e52f07bc7fd4fc7d4b2e4e2fae55
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6864578717793393, "E_LUMO": -2.3129766742497395, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.474421952801208, "E_gap": 4.161445278551469, "KS_HOMO": -5.266084538224305, "E_HOMO": -6.474421952801208, "LQual1": 0.161289407233, "E_opt_LUMO": -4.787964081021869, "LQual2": 0.0651661234064, "UsedE1": 1.68707482993, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.4750499002, "KS_gap": 1.8086612934289716, "DBScreen": 1, "KS_LUMO": -3.4574232447953337}


unique_id: a9346874dc5f95fc3bcf28c78c97f833
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.661686685675818, "E_LUMO": -2.250698828090094, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1329043998831594, "E_gap": 3.8822055717930652, "KS_HOMO": -4.974461831249822, "E_HOMO": -6.132904399883159, "LQual1": 0.252230734895, "E_opt_LUMO": -4.4712177142073415, "LQual2": 0.118182304011, "UsedE1": 1.66219839142, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13425129088, "KS_gap": 1.5881150551464946, "DBScreen": 1, "KS_LUMO": -3.386346776103327}


unique_id: 3760ca6828089d7747312483c3c3bb77
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.162596864688794, "E_LUMO": -2.4732786200926284, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2519493747151955, "E_gap": 2.778670754622567, "KS_HOMO": -4.085403787889036, "E_HOMO": -5.2519493747151955, "LQual1": 0.469174002701, "E_opt_LUMO": -4.089352510026401, "LQual2": 0.374582469898, "UsedE1": 1.16213683224, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.25252525253, "KS_gap": 0.42193177126792447, "DBScreen": 1, "KS_LUMO": -3.6634720166211117}


unique_id: d5b510d9cec8c3eb419451eb0dc41a23
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.0556984662161994, "E_LUMO": -2.268797864830617, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1310484667092169, "E_gap": 2.8622506018786, "KS_HOMO": -4.100682113069, "E_HOMO": -5.131048466709217, "LQual1": 0.490207419164, "E_opt_LUMO": -4.075350000493017, "LQual2": 0.433280105971, "UsedE1": 1.05531914894, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.13138686131, "KS_gap": 0.5516807723019226, "DBScreen": 1, "KS_LUMO": -3.5490013407670777}


unique_id: 658a93450efa83a1ef33ab5838857fd1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.6475639856193993, "E_LUMO": -2.236963216890672, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2792426687559555, "E_gap": 4.042279451865284, "KS_HOMO": -5.100393034105962, "E_HOMO": -6.2792426687559555, "LQual1": 0.211573444713, "E_opt_LUMO": -4.631678683136556, "LQual2": 0.0928193176806, "UsedE1": 1.64674634794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.27941176471, "KS_gap": 1.6099870418725026, "DBScreen": 1, "KS_LUMO": -3.4904059922334594}


unique_id: 678db87b3d7449e854bcc1a37a4b8daf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.310518246482502, "E_LUMO": -2.5500349614536617, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.911625063987799, "E_gap": 3.3615901025341373, "KS_HOMO": -4.604290924515189, "E_HOMO": -5.911625063987799, "LQual1": 0.3191857109, "E_opt_LUMO": -4.601106817505297, "LQual2": 0.16705768256, "UsedE1": 1.31078224101, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91063174114, "KS_gap": 0.9748444262300358, "DBScreen": 1, "KS_LUMO": -3.629446498285153}


unique_id: 48ae27e24a0d6bc8b1c525a65feb6cb8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.5699127212031954, "E_LUMO": -2.516919905611644, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2773272440776964, "E_gap": 3.7604073384660524, "KS_HOMO": -4.787221576410769, "E_HOMO": -6.277327244077696, "LQual1": 0.211573444713, "E_opt_LUMO": -4.707414522874501, "LQual2": 0.0928193176806, "UsedE1": 1.56962025316, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.27941176471, "KS_gap": 1.0676780113594413, "DBScreen": 1, "KS_LUMO": -3.7195435650513273}


unique_id: 446ac048d6cd260e06e9dff7d2b2f3bf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.5907657980965269, "E_LUMO": -2.603764230779575, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5171378154079775, "E_gap": 3.9133735846284026, "KS_HOMO": -5.383668849862017, "E_HOMO": -6.5171378154079775, "LQual1": 0.151251924491, "E_opt_LUMO": -4.926372017311451, "LQual2": 0.0601348377209, "UsedE1": 1.5917843389, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.51521298174, "KS_gap": 1.5611385202913923, "DBScreen": 1, "KS_LUMO": -3.822530329570625}


unique_id: 420327661633c9ea78d5f3e11144bd5c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.613681793356477, "E_LUMO": -2.1644060444347133, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.05761480629792, "E_gap": 3.8932087618632067, "KS_HOMO": -4.656991076656252, "E_HOMO": -6.05761480629792, "LQual1": 0.274737246143, "E_opt_LUMO": -4.443933012941443, "LQual2": 0.133602064052, "UsedE1": 1.61458333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.05638474295, "KS_gap": 1.2509039488488107, "DBScreen": 1, "KS_LUMO": -3.406087127807441}


unique_id: 6b86b5abfcfd2b7ad0e1d0baa636c5fe
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6762658037720257, "E_LUMO": -2.2965464719245574, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4178568957785274, "E_gap": 4.12131042385397, "KS_HOMO": -5.235418147382227, "E_HOMO": -6.417856895778527, "LQual1": 0.175925640203, "E_opt_LUMO": -4.741591092006502, "LQual2": 0.072782139858, "UsedE1": 1.67567567568, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.4171539961, "KS_gap": 1.8064812407374786, "DBScreen": 1, "KS_LUMO": -3.428936906644749}


unique_id: 8fbf3f09db6401e6c40db91107b1bc26
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.5688758995449916, "E_LUMO": -2.272637387926352, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.253083448447228, "E_gap": 3.980446060520876, "KS_HOMO": -5.085125780759214, "E_HOMO": -6.253083448447228, "LQual1": 0.218452911134, "E_opt_LUMO": -4.684207548902236, "LQual2": 0.0968944363903, "UsedE1": 1.56962025316, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.25454545455, "KS_gap": 1.5610327382609501, "DBScreen": 1, "KS_LUMO": -3.524093042498264}


