# systems

unique_id: 5b46cec69379d57a9260a95e5b3eeb0c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2742841812969345, "E_LUMO": -2.504011426271518, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7262003827562467, "E_gap": 3.222188956484729, "KS_HOMO": -4.401716977581132, "E_HOMO": -5.726200382756247, "LQual1": 0.375607507944, "E_opt_LUMO": -4.451916201459312, "LQual2": 0.217488863471, "UsedE1": 1.27440904419, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72701949861, "KS_gap": 0.7658700914601533, "DBScreen": 1, "KS_LUMO": -3.6358468861209787}


unique_id: 45d193c58126c7f2e33da76bf0004f77
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.276045203090007, "E_LUMO": -2.511590340670068, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8384030182611468, "E_gap": 3.3268126775910787, "KS_HOMO": -4.420167962808626, "E_HOMO": -5.838403018261147, "LQual1": 0.341380905377, "E_opt_LUMO": -4.56235781517114, "LQual2": 0.185557040503, "UsedE1": 1.27572016461, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83976261128, "KS_gap": 0.7472458474070751, "DBScreen": 1, "KS_LUMO": -3.672922115401551}


unique_id: f4354b42dde1b2ab273418c7e072c2ff
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.235812997897824, "E_LUMO": -2.3932856938109808, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9304352184598201, "E_gap": 3.5371495246488394, "KS_HOMO": -4.5773690867644135, "E_HOMO": -5.93043521845982, "LQual1": 0.312643208137, "E_opt_LUMO": -4.694622220561996, "LQual2": 0.161868499697, "UsedE1": 1.23629112662, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.93146417445, "KS_gap": 0.9189522060953297, "DBScreen": 1, "KS_LUMO": -3.6584168806690838}


unique_id: f934de35be740b29db9f6765b07b2ea7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.603407519057555, "E_LUMO": -2.3050563412139127, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.7575016863765995, "E_gap": 4.452445345162687, "KS_HOMO": -5.436724658753482, "E_HOMO": -6.7575016863765995, "LQual1": 0.0957484344976, "E_opt_LUMO": -5.154094167319045, "LQual2": 0.0347474157451, "UsedE1": 1.60413971539, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.75555555556, "KS_gap": 1.7584051425540634, "DBScreen": 1, "KS_LUMO": -3.6783195161994184}


unique_id: 42ce893993d2f2ab8e0396b1ad07a905
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3523329779862934, "E_LUMO": -2.625709798081857, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.088489054036586, "E_gap": 3.462779255954729, "KS_HOMO": -5.1032175863970295, "E_HOMO": -6.088489054036586, "LQual1": 0.265668076808, "E_opt_LUMO": -4.7361560760502925, "LQual2": 0.127263578729, "UsedE1": 1.35223555071, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.08754208754, "KS_gap": 1.3668814998038248, "DBScreen": 1, "KS_LUMO": -3.7363360865932047}


unique_id: c33845f45ceb617c9842f2e1169fe074
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4920817384538623, "E_LUMO": -2.5930788602432813, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.333822875831629, "E_gap": 3.740744015588348, "KS_HOMO": -5.134503489748766, "E_HOMO": -6.333822875831629, "LQual1": 0.196582096467, "E_opt_LUMO": -4.841741137377767, "LQual2": 0.0841815267935, "UsedE1": 1.49217809868, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.3352165725, "KS_gap": 1.410275465202012, "DBScreen": 1, "KS_LUMO": -3.7242280245467536}


unique_id: e71d6cee9d63fe5f2d93921982638169
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.2729662735338252, "E_LUMO": -2.5627188755524912, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7773560503738963, "E_gap": 3.214637174821405, "KS_HOMO": -4.597757069713613, "E_HOMO": -5.777356050373896, "LQual1": 0.360411844562, "E_opt_LUMO": -4.504389776840071, "LQual2": 0.202876989923, "UsedE1": 1.27310061602, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77650429799, "KS_gap": 0.651068422871266, "DBScreen": 1, "KS_LUMO": -3.946688646842347}


unique_id: e6426480efeec5db982982275f20a0d1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.268790103179299, "E_LUMO": -2.5915970661882284, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.100174911318504, "E_gap": 3.508577845130276, "KS_HOMO": -4.687827401406617, "E_HOMO": -6.100174911318504, "LQual1": 0.261681849363, "E_opt_LUMO": -4.831384808139205, "LQual2": 0.124509912197, "UsedE1": 1.26919140225, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.10169491525, "KS_gap": 0.8924901156725884, "DBScreen": 1, "KS_LUMO": -3.7953372857340284}


unique_id: 90a844344497bfd9d8d59f01e167c68b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.2624730558020474, "E_LUMO": -2.4931075882799405, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.735162656654893, "E_gap": 3.2420550683749525, "KS_HOMO": -4.566717100242166, "E_HOMO": -5.735162656654893, "LQual1": 0.373653598257, "E_opt_LUMO": -4.472689600852846, "LQual2": 0.215453486092, "UsedE1": 1.26272912424, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73426573427, "KS_gap": 0.7371711069003735, "DBScreen": 1, "KS_LUMO": -3.829545993341793}


unique_id: c5b628a5ee07be143b5da9db8ea3624d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.417838499350296, "E_LUMO": -2.5211126728362387, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.92941806102408, "E_gap": 3.4083053881878413, "KS_HOMO": -4.69819398548937, "E_HOMO": -5.92941806102408, "LQual1": 0.313600914423, "E_opt_LUMO": -4.511579561673784, "LQual2": 0.162617248366, "UsedE1": 1.41714285714, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.92846034215, "KS_gap": 1.094071696682454, "DBScreen": 1, "KS_LUMO": -3.604122288806916}


unique_id: 5379fb61dc81f3437320ada6cfb54f96
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhDA", "project": "dssc", "E_1": 1.0742122454124683, "E_LUMO": -2.53621755223503, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3221580055529785, "E_gap": 2.7859404533179486, "KS_HOMO": -4.180695900853536, "E_HOMO": -5.3221580055529785, "LQual1": 0.468027381774, "E_opt_LUMO": -4.24794576014051, "LQual2": 0.354040067826, "UsedE1": 1.07452339688, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.32196162047, "KS_gap": 0.31109866960487986, "DBScreen": 1, "KS_LUMO": -3.869597231248656}


unique_id: e2f30467dc09fb1317596b07245bd93e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.262598222869542, "E_LUMO": -2.5843655187183003, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9499037454378367, "E_gap": 3.3655382267195364, "KS_HOMO": -4.6410164981490185, "E_HOMO": -5.949903745437837, "LQual1": 0.306861461987, "E_opt_LUMO": -4.687305522568295, "LQual2": 0.157390233729, "UsedE1": 1.26272912424, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.94968553459, "KS_gap": 0.8699998185361908, "DBScreen": 1, "KS_LUMO": -3.7710166796128277}


unique_id: 2ba87f100b11b548fb1506cccbdc6b18
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.495896639107741, "E_LUMO": -2.564120346452796, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.223434007088372, "E_gap": 3.6593136606355756, "KS_HOMO": -5.138576701141859, "E_HOMO": -6.223434007088372, "LQual1": 0.2275543961, "E_opt_LUMO": -4.727537367980631, "LQual2": 0.102399478245, "UsedE1": 1.49577804584, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.22222222222, "KS_gap": 1.4616538735388134, "DBScreen": 1, "KS_LUMO": -3.6769228276030455}


unique_id: bcadf1f17b8f9fd67e654532eb4fc793
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.355290995918267, "E_LUMO": -2.387153198519627, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7496482962768596, "E_gap": 3.3624950977572325, "KS_HOMO": -4.538817460643924, "E_HOMO": -5.74964829627686, "LQual1": 0.368963885831, "E_opt_LUMO": -4.3943573003585925, "LQual2": 0.210964028269, "UsedE1": 1.35519125683, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74894217207, "KS_gap": 0.7851171816657496, "DBScreen": 1, "KS_LUMO": -3.753700278978174}


unique_id: 7335117b14eb0ce54c458b2886551b8b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4639064403045268, "E_LUMO": -2.697320186042816, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.30022807548562, "E_gap": 3.602907889442804, "KS_HOMO": -5.211363742194742, "E_HOMO": -6.30022807548562, "LQual1": 0.205959274627, "E_opt_LUMO": -4.836321635181093, "LQual2": 0.089525845987, "UsedE1": 1.4639905549, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30055658627, "KS_gap": 1.3541855533922127, "DBScreen": 1, "KS_LUMO": -3.857178188802529}


unique_id: f046f20dff50790b799e8c4b1ddb6c0d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.440001909361854, "E_LUMO": -2.53008689988053, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.103934300314222, "E_gap": 3.573847400433692, "KS_HOMO": -4.710493338683066, "E_HOMO": -6.103934300314222, "LQual1": 0.260794817188, "E_opt_LUMO": -4.663932390952368, "LQual2": 0.123877538164, "UsedE1": 1.44018583043, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.10526315789, "KS_gap": 1.0601626828946134, "DBScreen": 1, "KS_LUMO": -3.6503306557884527}


unique_id: 83558244e42716f17dbd4e34d82553b7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.5382180211973946, "E_LUMO": -2.806922610691572, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.7363980382547197, "E_gap": 3.9294754275631476, "KS_HOMO": -5.40915726655882, "E_HOMO": -6.73639803825472, "LQual1": 0.0997587169402, "E_opt_LUMO": -5.198180017057325, "LQual2": 0.0364441119145, "UsedE1": 1.53846153846, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.73730684327, "KS_gap": 1.4106585498331636, "DBScreen": 1, "KS_LUMO": -3.9984987167256563}


unique_id: 8943baf1bf7b973e13fb78ba06972f8f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.1382129879136755, "E_LUMO": -2.328452554016849, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2066898380603561, "E_gap": 2.8782372840435073, "KS_HOMO": -4.132499891779003, "E_HOMO": -5.206689838060356, "LQual1": 0.478666683574, "E_opt_LUMO": -4.068476850146681, "LQual2": 0.396830121543, "UsedE1": 1.13865932048, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.20622568093, "KS_gap": 0.47553289771534146, "DBScreen": 1, "KS_LUMO": -3.6569669940636613}


unique_id: 1dccecfb45e9b3f59102d2efb9d2a239
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3929928390099349, "E_LUMO": -2.8366420688538483, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.445194214884623, "E_gap": 3.6085521460307746, "KS_HOMO": -5.3721598389090754, "E_HOMO": -6.445194214884623, "LQual1": 0.168564078351, "E_opt_LUMO": -5.052201375874688, "LQual2": 0.0689209578419, "UsedE1": 1.39325842697, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.44575936884, "KS_gap": 1.35654816487473, "DBScreen": 1, "KS_LUMO": -4.0156116740343455}


unique_id: c166478a29a1adff7163cf36274e961d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3017241571537852, "E_LUMO": -2.518591695464238, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9000653742378972, "E_gap": 3.3814736787736592, "KS_HOMO": -4.6044727754260535, "E_HOMO": -5.900065374237897, "LQual1": 0.322796280205, "E_opt_LUMO": -4.598341217084112, "LQual2": 0.169988686269, "UsedE1": 1.30115424974, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8989280245, "KS_gap": 0.9012535693995045, "DBScreen": 1, "KS_LUMO": -3.703219206026549}


unique_id: 479b9a3c1a4e74a4ac11860b7845b541
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.5190816132716236, "E_LUMO": -2.941131562080841, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.8166437609443165, "E_gap": 3.8755121988634755, "KS_HOMO": -5.46466261991217, "E_HOMO": -6.8166437609443165, "LQual1": 0.0834179625544, "E_opt_LUMO": -5.297562147672693, "LQual2": 0.0295999221967, "UsedE1": 1.51960784314, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.81818181818, "KS_gap": 1.290821412997916, "DBScreen": 1, "KS_LUMO": -4.173841206914254}


unique_id: 83c6f734f7adeb3a2faf218e7ab2116c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.3075105421021362, "E_LUMO": -2.251782393379699, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7649423314591104, "E_gap": 3.5131599380794114, "KS_HOMO": -4.338334425593378, "E_HOMO": -5.76494233145911, "LQual1": 0.364229892253, "E_opt_LUMO": -4.457431789356974, "LQual2": 0.206494850205, "UsedE1": 1.30801687764, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76386913229, "KS_gap": 0.7656419198280453, "DBScreen": 1, "KS_LUMO": -3.5726925057653327}


unique_id: a71af3e82f0ef665d9d8968bfc530322
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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