# systems

unique_id: 9a042e21c94b4ac9d7147803e679f643
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.1175025651810984, "E_LUMO": -2.2694718962162597, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.286066727772777, "E_gap": 3.0165948315565174, "KS_HOMO": -4.1302630556745585, "E_HOMO": -5.286066727772777, "LQual1": 0.464797036467, "E_opt_LUMO": -4.168564162591679, "LQual2": 0.361342212221, "UsedE1": 1.11711711712, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.28630705394, "KS_gap": 0.5377881751344282, "DBScreen": 1, "KS_LUMO": -3.5924748805401303}


unique_id: b4407a24a99bf1fec4a1dd6ff7e167d6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.120519112011607, "E_LUMO": -2.3652024858259892, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5359855154496245, "E_gap": 3.1707830296236352, "KS_HOMO": -4.62933231147295, "E_HOMO": -5.5359855154496245, "LQual1": 0.42648625915, "E_opt_LUMO": -4.4154664034380176, "LQual2": 0.277560008979, "UsedE1": 1.12014453478, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.5365551425, "KS_gap": 0.9911795488663775, "DBScreen": 1, "KS_LUMO": -3.638152762606573}


unique_id: 3a1c0cec893d9e44c0c007da15edda43
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5440156834274603, "E_LUMO": -2.0973673007536036, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9601931270780142, "E_gap": 3.8628258263244106, "KS_HOMO": -4.927035852633442, "E_HOMO": -5.960193127078014, "LQual1": 0.303999609201, "E_opt_LUMO": -4.416177443650554, "LQual2": 0.155186897277, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.95892575039, "KS_gap": 1.7069274562587093, "DBScreen": 1, "KS_LUMO": -3.220108396374733}


unique_id: 27dd1801844cf63b950d457e643282e9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.1788140389056707, "E_LUMO": -2.355241518113644, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6784991365258293, "E_gap": 3.3232576184121854, "KS_HOMO": -4.6398462022448825, "E_HOMO": -5.678499136525829, "LQual1": 0.388086053551, "E_opt_LUMO": -4.499685097620159, "LQual2": 0.231286769011, "UsedE1": 1.17870722433, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67794316644, "KS_gap": 0.9564765025119919, "DBScreen": 1, "KS_LUMO": -3.6833696997328906}


unique_id: ddf8515c79f093b47f2d84bad32f831c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.551601316683218, "E_LUMO": -2.215868646685635, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.124413247388702, "E_gap": 3.908544600703067, "KS_HOMO": -5.088754860834223, "E_HOMO": -6.124413247388702, "LQual1": 0.255530006377, "E_opt_LUMO": -4.572811930705484, "LQual2": 0.1203463901, "UsedE1": 1.55193992491, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.12328767123, "KS_gap": 1.6951929354001836, "DBScreen": 1, "KS_LUMO": -3.3935619254340397}


unique_id: ad9ba461d28506d41eaa8d53bb38d412
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.182102509060087, "E_LUMO": -2.314733070905959, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6992628575746949, "E_gap": 3.384529786668736, "KS_HOMO": -4.408811243773877, "E_HOMO": -5.699262857574695, "LQual1": 0.382134182088, "E_opt_LUMO": -4.517160348514608, "LQual2": 0.224966091068, "UsedE1": 1.18207816969, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69863013699, "KS_gap": 0.8230594081830751, "DBScreen": 1, "KS_LUMO": -3.5857518355908016}


unique_id: 204562c0daa279c860a1f8da2629c7a9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5539985145396713, "E_LUMO": -2.0846539137077116, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0167353770266345, "E_gap": 3.932081463318923, "KS_HOMO": -4.932270075408386, "E_HOMO": -6.0167353770266345, "LQual1": 0.286879725649, "E_opt_LUMO": -4.462736862486963, "LQual2": 0.142283089737, "UsedE1": 1.55388471178, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0162601626, "KS_gap": 1.7199746675389713, "DBScreen": 1, "KS_LUMO": -3.212295407869415}


unique_id: 5efad46d7145cb689664992dd731d40d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5493733485063785, "E_LUMO": -2.0263210034753456, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9075110683877483, "E_gap": 3.8811900649124027, "KS_HOMO": -4.6815308916150284, "E_HOMO": -5.907511068387748, "LQual1": 0.320049266037, "E_opt_LUMO": -4.35813771988137, "LQual2": 0.167767760423, "UsedE1": 1.55, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.90769230769, "KS_gap": 1.5225207220412256, "DBScreen": 1, "KS_LUMO": -3.159010169573803}


unique_id: 3e2d75934b877ece04801d8232d077eb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.05542039903753, "E_LUMO": -2.5800767141060987, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6111031220068526, "E_gap": 3.031026407900754, "KS_HOMO": -4.581557929026078, "E_HOMO": -5.611103122006853, "LQual1": 0.404295137252, "E_opt_LUMO": -4.555682722969323, "LQual2": 0.251054238455, "UsedE1": 1.05531914894, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.61038961039, "KS_gap": 0.7471328067352299, "DBScreen": 1, "KS_LUMO": -3.8344251222908485}


unique_id: 54dca925b4567d18e4e15bbacadb1360
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4538123833222016, "E_LUMO": -2.1355377684947143, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9471415206868414, "E_gap": 3.811603752192127, "KS_HOMO": -4.867760850555553, "E_HOMO": -5.947141520686841, "LQual1": 0.307815523899, "E_opt_LUMO": -4.49332913736464, "LQual2": 0.158127813487, "UsedE1": 1.45369284877, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.94662480377, "KS_gap": 1.5820744845722965, "DBScreen": 1, "KS_LUMO": -3.2856863659832563}


unique_id: f49e8229edbd10b654a0f1618ffa6c20
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.541468340152619, "E_LUMO": -2.023593519586143, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8042931102714874, "E_gap": 3.7806995906853444, "KS_HOMO": -4.673924728815919, "E_HOMO": -5.804293110271487, "LQual1": 0.352607114067, "E_opt_LUMO": -4.262824770118868, "LQual2": 0.195355715616, "UsedE1": 1.54228855721, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.80494905386, "KS_gap": 1.550129543834604, "DBScreen": 1, "KS_LUMO": -3.123795184981315}


unique_id: 4a83883be0064c09b3a402a1d5322cd7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.400859515983484, "E_LUMO": -2.4527182230900735, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.096391396261083, "E_gap": 3.6436731731710097, "KS_HOMO": -4.714206483833526, "E_HOMO": -6.096391396261083, "LQual1": 0.262656461462, "E_opt_LUMO": -4.695531880277599, "LQual2": 0.125185458648, "UsedE1": 1.4011299435, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.09813874788, "KS_gap": 1.0840762976697085, "DBScreen": 1, "KS_LUMO": -3.6301301861638176}


unique_id: 72860bcee104d278578accb002505657
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.009112823965097, "E_LUMO": -2.264232152654813, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.1160379837085657, "E_gap": 2.8518058310537526, "KS_HOMO": -4.113811887697196, "E_HOMO": -5.116037983708566, "LQual1": 0.490625889526, "E_opt_LUMO": -4.106925159743469, "LQual2": 0.439584970374, "UsedE1": 1.00895036615, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.11611161116, "KS_gap": 0.6106002272342717, "DBScreen": 1, "KS_LUMO": -3.503211660462924}


unique_id: 6cd711888628b5ed3753de9f723d0078
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.1200585148695836, "E_LUMO": -2.3932820016909773, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5359287510557351, "E_gap": 3.142646749364758, "KS_HOMO": -4.613703767974316, "E_HOMO": -5.535928751055735, "LQual1": 0.42648625915, "E_opt_LUMO": -4.4158702361861515, "LQual2": 0.277560008979, "UsedE1": 1.12014453478, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.5365551425, "KS_gap": 0.945733042672376, "DBScreen": 1, "KS_LUMO": -3.6679707253019402}


unique_id: c59715b08fbac25a6ed310ddfb532010
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.0472267079239828, "E_LUMO": -2.3376695745173492, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3661901535826928, "E_gap": 3.0285205790653436, "KS_HOMO": -4.413352265388864, "E_HOMO": -5.366190153582693, "LQual1": 0.466427918716, "E_opt_LUMO": -4.31896344565871, "LQual2": 0.341545604995, "UsedE1": 1.0472972973, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.36563876652, "KS_gap": 0.8272287574384998, "DBScreen": 1, "KS_LUMO": -3.5861235079503646}


unique_id: c6db58aae6b82db3d992ce4000bcb4c2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.1698543072429857, "E_LUMO": -2.47203372312822, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7616090939725382, "E_gap": 3.289575370844318, "KS_HOMO": -4.715739425310808, "E_HOMO": -5.761609093972538, "LQual1": 0.36500286492, "E_opt_LUMO": -4.5917547867295525, "LQual2": 0.207227432987, "UsedE1": 1.16981132075, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76136363636, "KS_gap": 0.907372911082875, "DBScreen": 1, "KS_LUMO": -3.808366514227933}


unique_id: 52cb087f08e34d8d88a1f4fb8e0b38f1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5535217985327563, "E_LUMO": -2.0649049247317635, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9852311383140204, "E_gap": 3.920326213582257, "KS_HOMO": -4.887137236560176, "E_HOMO": -5.98523113831402, "LQual1": 0.296602679558, "E_opt_LUMO": -4.431709339781264, "LQual2": 0.149497318326, "UsedE1": 1.55388471178, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.984, "KS_gap": 1.7195681394227567, "DBScreen": 1, "KS_LUMO": -3.1675690971374193}


unique_id: 5f6e8ec0843a06d0cc9310eca5fce23a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.1932192567724087, "E_LUMO": -2.345120096972437, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6670275030206767, "E_gap": 3.32190740604824, "KS_HOMO": -4.6286981147026065, "E_HOMO": -5.667027503020677, "LQual1": 0.391568058903, "E_opt_LUMO": -4.473808246248268, "LQual2": 0.234940835342, "UsedE1": 1.19345524543, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.66666666667, "KS_gap": 0.9565570904175003, "DBScreen": 1, "KS_LUMO": -3.6721410242851062}


unique_id: cbd4c79d5755c12cc2beb30b84a28b58
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.1092136398181083, "E_LUMO": -2.4118519711572617, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.650267912592085, "E_gap": 3.2384159414348233, "KS_HOMO": -4.637931760716349, "E_HOMO": -5.650267912592085, "LQual1": 0.396571393108, "E_opt_LUMO": -4.541054272773977, "LQual2": 0.240181545342, "UsedE1": 1.1091234347, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65113182423, "KS_gap": 0.9192457077471206, "DBScreen": 1, "KS_LUMO": -3.718686052969228}


unique_id: 2357d8f907c8214f93b0f0966c9576d7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5438716361167053, "E_LUMO": -1.9687893028902863, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.732187093057405, "E_gap": 3.7633977901671187, "KS_HOMO": -4.629822838345628, "E_HOMO": -5.732187093057405, "LQual1": 0.374396006709, "E_opt_LUMO": -4.1883154569407, "LQual2": 0.216183500648, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73184357542, "KS_gap": 1.5630499276654133, "DBScreen": 1, "KS_LUMO": -3.066772910680215}


unique_id: 538d6ac32cacc305478f7f17dc907377
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.0017557080419692, "E_LUMO": -2.5136304254764354, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4206690911081523, "E_gap": 2.907038665631717, "KS_HOMO": -4.425995669377243, "E_HOMO": -5.420669091108152, "LQual1": 0.455076790961, "E_opt_LUMO": -4.418913383066183, "LQual2": 0.320388740733, "UsedE1": 1.00161550889, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.42038946163, "KS_gap": 0.6915821691544095, "DBScreen": 1, "KS_LUMO": -3.7344135002228334}


unique_id: 4e266709d62077c6e27b1fbeab4a2274
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.0812051797604454, "E_LUMO": -2.3404799203384528, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.312794266058745, "E_gap": 2.9723143457202923, "KS_HOMO": -4.147797207631208, "E_HOMO": -5.312794266058745, "LQual1": 0.467047462909, "E_opt_LUMO": -4.2315890862983, "LQual2": 0.355935364878, "UsedE1": 1.08108108108, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.31216931217, "KS_gap": 0.48037174188988896, "DBScreen": 1, "KS_LUMO": -3.667425465741319}


unique_id: 5fbdc824048b35428bb93cf3155d5e00
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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