# systems

unique_id: 9ee5c2f2007215fbbcde1c1bb29468b9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2922151211249684, "E_LUMO": -2.2089024548938596, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.465847360822636, "E_gap": 3.2569449059287763, "KS_HOMO": -4.419297545675642, "E_HOMO": -5.465847360822636, "LQual1": 0.443240759035, "E_opt_LUMO": -4.1736322396976675, "LQual2": 0.302404582374, "UsedE1": 1.29166666667, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.46572104019, "KS_gap": 1.1644086902600823, "DBScreen": 1, "KS_LUMO": -3.2548888554155595}


unique_id: 2811e8fafbe4000844941864e4c3ae6c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3091691204324434, "E_LUMO": -2.1854081145511373, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4673192523102898, "E_gap": 3.2819111377591526, "KS_HOMO": -4.418923016049363, "E_HOMO": -5.46731925231029, "LQual1": 0.442747101531, "E_opt_LUMO": -4.158150131877846, "LQual2": 0.301710726447, "UsedE1": 1.30939809926, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4674556213, "KS_gap": 1.177279547370139, "DBScreen": 1, "KS_LUMO": -3.241643468679224}


unique_id: 498f01f00d6bdb5901904a2a1cc5aa85
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2246144219459438, "E_LUMO": -2.2444047584363034, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3616647716585248, "E_gap": 3.1172600132222215, "KS_HOMO": -4.4098748993407595, "E_HOMO": -5.361664771658525, "LQual1": 0.466877731398, "E_opt_LUMO": -4.137050349712581, "LQual2": 0.343004526858, "UsedE1": 1.22408687068, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.36114160263, "KS_gap": 1.1525835925005938, "DBScreen": 1, "KS_LUMO": -3.2572913068401657}


unique_id: e6746d7c72fe5724b3345e996ce01594
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2879299868927774, "E_LUMO": -2.224483333705166, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3771541454050293, "E_gap": 3.1526708116998634, "KS_HOMO": -4.439828034477587, "E_HOMO": -5.377154145405029, "LQual1": 0.464818874671, "E_opt_LUMO": -4.089224158512252, "LQual2": 0.337368538068, "UsedE1": 1.28764278297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.37777777778, "KS_gap": 1.1913953293837087, "DBScreen": 1, "KS_LUMO": -3.2484327050938786}


unique_id: a4e092147362a9e1ca9fcd40b19183d6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.197750956675236, "E_LUMO": -2.1742116416578483, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.077849691538404, "E_gap": 2.9036380498805556, "KS_HOMO": -4.130302870769447, "E_HOMO": -5.077849691538404, "LQual1": 0.432188536151, "E_opt_LUMO": -3.880098734863168, "LQual2": 0.400820013366, "UsedE1": 1.19806763285, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.07826086957, "KS_gap": 0.9054599489515889, "DBScreen": 1, "KS_LUMO": -3.2248429218178583}


unique_id: f5d3a3ee9fc3ab2e4aaec97b65c50566
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2248519623858556, "E_LUMO": -2.1951938587526456, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1976573081087736, "E_gap": 3.002463449356128, "KS_HOMO": -4.222728953371998, "E_HOMO": -5.197657308108774, "LQual1": 0.464359281559, "E_opt_LUMO": -3.972805345722918, "LQual2": 0.387590206785, "UsedE1": 1.22529644269, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19806763285, "KS_gap": 0.9961895669329648, "DBScreen": 1, "KS_LUMO": -3.2265393864390335}


unique_id: 1b5185692ac942617e199971a6940006
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6124037864291267, "E_LUMO": -1.8864934176613133, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4365187743574097, "E_gap": 4.550025356696096, "KS_HOMO": -4.974107774111464, "E_HOMO": -6.43651877435741, "LQual1": 0.170984857709, "E_opt_LUMO": -4.824114987928283, "LQual2": 0.0701865262693, "UsedE1": 1.61248374512, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.43614931238, "KS_gap": 1.7784654282550303, "DBScreen": 1, "KS_LUMO": -3.1956423458564336}


unique_id: daa86ba5104722dadc3d452e90cc8159
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6132173024342364, "E_LUMO": -2.022175115009418, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.604881900285136, "E_gap": 4.582706785275718, "KS_HOMO": -5.144329938639912, "E_HOMO": -6.604881900285136, "LQual1": 0.129863214966, "E_opt_LUMO": -4.9916645978508996, "LQual2": 0.0498507180032, "UsedE1": 1.61248374512, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.60504201681, "KS_gap": 1.7747371009492583, "DBScreen": 1, "KS_LUMO": -3.369592837690654}


unique_id: d02acdb35a382d3eaa1eafaa4d06d827
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4940168257083997, "E_LUMO": -1.9730065489783328, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.24419668942312, "E_gap": 4.271190140444787, "KS_HOMO": -4.89386955668063, "E_HOMO": -6.24419668942312, "LQual1": 0.221895585396, "E_opt_LUMO": -4.75017986371472, "LQual2": 0.0989582731645, "UsedE1": 1.49397590361, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.24231464738, "KS_gap": 1.6276378421082338, "DBScreen": 1, "KS_LUMO": -3.2662317145723962}


unique_id: be92d32506ad5e0ce2050b6dfbaf8145
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.594860288277232, "E_LUMO": -1.8965143299915326, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2797135886225988, "E_gap": 4.383199258631066, "KS_HOMO": -4.959259160268144, "E_HOMO": -6.279713588622599, "LQual1": 0.211573444713, "E_opt_LUMO": -4.684853300345367, "LQual2": 0.0928193176806, "UsedE1": 1.59588159588, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.27941176471, "KS_gap": 1.7638916308954502, "DBScreen": 1, "KS_LUMO": -3.1953675293726937}


unique_id: bf5f50e706e70a058caea04b5c47053f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5922411819934723, "E_LUMO": -1.821823720881639, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.065223771731212, "E_gap": 4.243400050849573, "KS_HOMO": -4.66436893023188, "E_HOMO": -6.065223771731212, "LQual1": 0.271735299873, "E_opt_LUMO": -4.4729825897377395, "LQual2": 0.131484822519, "UsedE1": 1.5917843389, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.06666666667, "KS_gap": 1.5619738927063316, "DBScreen": 1, "KS_LUMO": -3.102395037525548}


unique_id: d26ed31347b5f875a5ea3d3414b5121b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6010905985242516, "E_LUMO": -1.8897901801152557, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.18401061108716, "E_gap": 4.2942204309719045, "KS_HOMO": -4.944933106354652, "E_HOMO": -6.18401061108716, "LQual1": 0.238447979444, "E_opt_LUMO": -4.582920012562909, "LQual2": 0.109224558326, "UsedE1": 1.60206718346, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.18309859155, "KS_gap": 1.7796672014070065, "DBScreen": 1, "KS_LUMO": -3.1652659049476455}


unique_id: ad7dee0b703c45dd053f0cabc558eb31
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5948511143307087, "E_LUMO": -2.0276534298500337, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.307421190089599, "E_gap": 4.279767760239565, "KS_HOMO": -5.0870700336721795, "E_HOMO": -6.307421190089599, "LQual1": 0.203629708704, "E_opt_LUMO": -4.71257007575889, "LQual2": 0.0881848012693, "UsedE1": 1.59383033419, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30912476723, "KS_gap": 1.745573196855502, "DBScreen": 1, "KS_LUMO": -3.3414968368166775}


unique_id: 41a7ba59168dc85c96d91ef151d04a13
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.589103998116343, "E_LUMO": -1.898100415562908, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1053554113168502, "E_gap": 4.207254995753942, "KS_HOMO": -4.93340255551014, "E_HOMO": -6.10535541131685, "LQual1": 0.260794817188, "E_opt_LUMO": -4.516251413200507, "LQual2": 0.123877538164, "UsedE1": 1.58974358974, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.10526315789, "KS_gap": 1.7648015485334168, "DBScreen": 1, "KS_LUMO": -3.1686010069767234}


unique_id: 5f1c3f02b76eff613d0b2a1d80ba8ca2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.4933403497701647, "E_LUMO": -1.9738055950592752, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.076398501378435, "E_gap": 4.10259290631916, "KS_HOMO": -4.867938322380429, "E_HOMO": -6.076398501378435, "LQual1": 0.268691407243, "E_opt_LUMO": -4.58305815160827, "LQual2": 0.12936191139, "UsedE1": 1.49397590361, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0770519263, "KS_gap": 1.6299904949038044, "DBScreen": 1, "KS_LUMO": -3.2379478274766242}


unique_id: 5e52581a06a97094ff92fbf8370ba416
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.587172212990481, "E_LUMO": -1.8290173529898084, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9316368071681609, "E_gap": 4.1026194541783525, "KS_HOMO": -4.663269454737703, "E_HOMO": -5.931636807168161, "LQual1": 0.312643208137, "E_opt_LUMO": -4.34446459417768, "LQual2": 0.161868499697, "UsedE1": 1.58770806658, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.93146417445, "KS_gap": 1.5864889159188662, "DBScreen": 1, "KS_LUMO": -3.076780538818837}


unique_id: 16a0b1d5497a4b0253c0c003f43321ee
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.609852736168591, "E_LUMO": -1.8777710091749213, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.360309349808631, "E_gap": 4.48253834063371, "KS_HOMO": -4.92956187421765, "E_HOMO": -6.360309349808631, "LQual1": 0.189608825474, "E_opt_LUMO": -4.75045661364004, "LQual2": 0.0802779301403, "UsedE1": 1.61038961039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.3619047619, "KS_gap": 1.7767035154728332, "DBScreen": 1, "KS_LUMO": -3.1528583587448167}


unique_id: 929b26cf4179bbd61875b115dce4042b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5942830694974646, "E_LUMO": -1.7543494244165458, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8283580932190944, "E_gap": 4.0740086688025485, "KS_HOMO": -4.6337598692894755, "E_HOMO": -5.828358093219094, "LQual1": 0.344964202248, "E_opt_LUMO": -4.23407502372163, "LQual2": 0.188617523487, "UsedE1": 1.59383033419, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.82890855457, "KS_gap": 1.624486912260371, "DBScreen": 1, "KS_LUMO": -3.0092729570291046}


unique_id: d872820b585b640cc4742a19ee20e50e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5885177613597534, "E_LUMO": -1.6959164407936669, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6413942683748246, "E_gap": 3.9454778275811577, "KS_HOMO": -4.578199088534335, "E_HOMO": -5.641394268374825, "LQual1": 0.399392354403, "E_opt_LUMO": -4.052876507015071, "LQual2": 0.243178409334, "UsedE1": 1.58770806658, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64238410596, "KS_gap": 1.6503329243144793, "DBScreen": 1, "KS_LUMO": -2.927866164219856}


unique_id: d566c7cff90e6d255554726d02b3deed
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5996544316529935, "E_LUMO": -1.873893608540925, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.142630646271641, "E_gap": 4.268737037730716, "KS_HOMO": -4.901421767706978, "E_HOMO": -6.142630646271641, "LQual1": 0.250101848055, "E_opt_LUMO": -4.542976214618648, "LQual2": 0.116781427439, "UsedE1": 1.6, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.14162348877, "KS_gap": 1.7777315169752814, "DBScreen": 1, "KS_LUMO": -3.1236902507316966}


unique_id: a573158e1367c7751b7885759aeaacbf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.5791837380832021, "E_LUMO": -1.766878694742104, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.779161433979425, "E_gap": 4.012282739237321, "KS_HOMO": -4.628220985939075, "E_HOMO": -5.779161433979425, "LQual1": 0.359598238384, "E_opt_LUMO": -4.199977695896223, "LQual2": 0.202129009802, "UsedE1": 1.57961783439, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77905308465, "KS_gap": 1.6140960760918852, "DBScreen": 1, "KS_LUMO": -3.01412490984719}


unique_id: 1f0794214bc909fc418e7340513e4bc6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.6096105637382152, "E_LUMO": -1.8490479132705104, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.295758355637986, "E_gap": 4.4467104423674755, "KS_HOMO": -4.884644337831422, "E_HOMO": -6.295758355637986, "LQual1": 0.207085297081, "E_opt_LUMO": -4.686147791899771, "LQual2": 0.0901823067935, "UsedE1": 1.61038961039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.2962962963, "KS_gap": 1.7729772384085702, "DBScreen": 1, "KS_LUMO": -3.111667099422852}


unique_id: c74fb665404d82795adeda417bb0ee99
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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