# systems

unique_id: 526cd6f3f59ef31418222738b076899d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.1460441288716083, "E_LUMO": -2.4193371516685147, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.509721042545607, "E_gap": 3.090383890877092, "KS_HOMO": -4.560914468614231, "E_HOMO": -5.509721042545607, "LQual1": 0.432489769177, "E_opt_LUMO": -4.363676913673999, "LQual2": 0.286350081043, "UsedE1": 1.146025878, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51035322777, "KS_gap": 1.0074303026681748, "DBScreen": 1, "KS_LUMO": -3.5534841659460565}


unique_id: 31df7422ff3d37e644a90b3ce97b32db
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.326128098974209, "E_LUMO": -2.4954972098601047, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.002912130075174, "E_gap": 3.5074149202150693, "KS_HOMO": -4.779336141681427, "E_HOMO": -6.002912130075174, "LQual1": 0.290788980895, "E_opt_LUMO": -4.676784031100965, "LQual2": 0.145159983205, "UsedE1": 1.32620320856, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.00323101777, "KS_gap": 1.0764240855408471, "DBScreen": 1, "KS_LUMO": -3.70291205614058}


unique_id: eb5c7ff50906e1956c2fc77b08d191fa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.361973816418299, "E_LUMO": -2.318959883180014, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.7316570077917959, "E_gap": 3.412697124611782, "KS_HOMO": -4.7588524657706746, "E_HOMO": -5.731657007791796, "LQual1": 0.374396006709, "E_opt_LUMO": -4.369683191373497, "LQual2": 0.216183500648, "UsedE1": 1.36263736264, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73184357542, "KS_gap": 1.328023393310937, "DBScreen": 1, "KS_LUMO": -3.4308290724597374}


unique_id: 66f79985dfe5c7dc80c927a13ab20548
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3598350901030472, "E_LUMO": -2.204645375888049, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.6480658115297047, "E_gap": 3.443420435641656, "KS_HOMO": -4.529861511887965, "E_HOMO": -5.648065811529705, "LQual1": 0.397274020644, "E_opt_LUMO": -4.2882307214266575, "LQual2": 0.240927470584, "UsedE1": 1.35964912281, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64893617021, "KS_gap": 1.1266087392685926, "DBScreen": 1, "KS_LUMO": -3.4032527726193726}


unique_id: 6f72591d087f663c4ef8b8c40791a072
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.359408576150713, "E_LUMO": -2.462866346018245, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.9604233389906085, "E_gap": 3.4975569929723633, "KS_HOMO": -4.970137935403801, "E_HOMO": -5.9604233389906085, "LQual1": 0.303999609201, "E_opt_LUMO": -4.601014762839895, "LQual2": 0.155186897277, "UsedE1": 1.35964912281, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.95892575039, "KS_gap": 1.3945966342309966, "DBScreen": 1, "KS_LUMO": -3.5755413011728043}


unique_id: 4e94ed2535381f5337b97c2a490ee6fa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3531575926258483, "E_LUMO": -2.314179956366047, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.7748351502031028, "E_gap": 3.4606551938370558, "KS_HOMO": -4.749582247687311, "E_HOMO": -5.774835150203103, "LQual1": 0.361200790277, "E_opt_LUMO": -4.4216775575772544, "LQual2": 0.203612380971, "UsedE1": 1.35371179039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77396280401, "KS_gap": 1.3174672845455042, "DBScreen": 1, "KS_LUMO": -3.4321149631418066}


unique_id: 9b88e9db7ddda6fc00ac9f8fb95ed467
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4098058064646466, "E_LUMO": -2.3022004951510553, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.6811535002468645, "E_gap": 3.378953005095809, "KS_HOMO": -4.659034474926322, "E_HOMO": -5.6811535002468645, "LQual1": 0.38740240884, "E_opt_LUMO": -4.271347693782218, "LQual2": 0.230566917519, "UsedE1": 1.40909090909, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.68021680217, "KS_gap": 1.1456043332689658, "DBScreen": 1, "KS_LUMO": -3.5134301416573566}


unique_id: 4fa9784638580f2f811ff7877a7148da
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3710405995914243, "E_LUMO": -2.344965299401565, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.8689414654843404, "E_gap": 3.5239761660827753, "KS_HOMO": -4.871247401340482, "E_HOMO": -5.86894146548434, "LQual1": 0.331373830654, "E_opt_LUMO": -4.497900865892916, "LQual2": 0.177178104616, "UsedE1": 1.37168141593, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87028657617, "KS_gap": 1.4234755356210398, "DBScreen": 1, "KS_LUMO": -3.4477718657194423}


unique_id: 7f26f52d9d1013b705963cb1e5d8b14e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.2791572147334591, "E_LUMO": -2.3096866078178664, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.3363974441374467, "E_gap": 3.0267108363195803, "KS_HOMO": -4.3460426994433154, "E_HOMO": -5.336397444137447, "LQual1": 0.470001998269, "E_opt_LUMO": -4.0572402294039875, "LQual2": 0.351743430963, "UsedE1": 1.27966976264, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.33620689655, "KS_gap": 0.9027216089421501, "DBScreen": 1, "KS_LUMO": -3.4433210905011653}


unique_id: 9df9e69c9e6e44c743ec29650cf1a39c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.504977230973509, "E_LUMO": -2.1461989674493225, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.9340106673267883, "E_gap": 3.787811699877466, "KS_HOMO": -4.792352870911074, "E_HOMO": -5.934010667326788, "LQual1": 0.311693629679, "E_opt_LUMO": -4.429033436353279, "LQual2": 0.161125497277, "UsedE1": 1.50485436893, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9344773791, "KS_gap": 1.4342383633023021, "DBScreen": 1, "KS_LUMO": -3.358114507608772}


unique_id: f019a25f347850be7ac0b808fa5a6f34
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.2200408838175463, "E_LUMO": -2.411341000506127, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.5031073453969839, "E_gap": 3.091766344890857, "KS_HOMO": -4.571132959070634, "E_HOMO": -5.503107345396984, "LQual1": 0.43392704109, "E_opt_LUMO": -4.283066461579438, "LQual2": 0.288701458789, "UsedE1": 1.22047244094, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.50303030303, "KS_gap": 0.9897507552335889, "DBScreen": 1, "KS_LUMO": -3.581382203837045}


unique_id: d9a5bd3a099f6bbb033981c27b68cffd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.1768982262387908, "E_LUMO": -2.244132194317899, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.0612711393855534, "E_gap": 2.8171389450676543, "KS_HOMO": -4.158520240822248, "E_HOMO": -5.061271139385553, "LQual1": 0.436811962846, "E_opt_LUMO": -3.8843729131467626, "LQual2": 0.411448687584, "UsedE1": 1.17647058824, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.06164383562, "KS_gap": 0.8037979471377055, "DBScreen": 1, "KS_LUMO": -3.3547222936845422}


unique_id: aded845b1e423aaa7dd2ea8cd58c231d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3583968740235832, "E_LUMO": -2.2610494366813327, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.803382606185096, "E_gap": 3.542333169503763, "KS_HOMO": -4.5823498585746245, "E_HOMO": -5.803382606185096, "LQual1": 0.353138320064, "E_opt_LUMO": -4.444985732161513, "LQual2": 0.195934809842, "UsedE1": 1.35815991238, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.8023255814, "KS_gap": 1.1239608470128757, "DBScreen": 1, "KS_LUMO": -3.458389011561749}


unique_id: 65cd5b154e641760688063f0aa838f20
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1324877883914723, "E_LUMO": -2.5031296428185215, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.3217496171760104, "E_gap": 2.818619974357489, "KS_HOMO": -4.254296828352375, "E_HOMO": -5.32174961717601, "LQual1": 0.468027381774, "E_opt_LUMO": -4.189261828784538, "LQual2": 0.354040067826, "UsedE1": 1.13242009132, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.32196162047, "KS_gap": 0.5716115241824462, "DBScreen": 1, "KS_LUMO": -3.682685304169929}


unique_id: d6718a5211881c35d4d24044035e4094
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3271859659532765, "E_LUMO": -2.3034089227312506, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.6288497066074115, "E_gap": 3.325440783876161, "KS_HOMO": -4.706287397921457, "E_HOMO": -5.6288497066074115, "LQual1": 0.402047192384, "E_opt_LUMO": -4.301663740654135, "LQual2": 0.246740252745, "UsedE1": 1.32762312634, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62943495401, "KS_gap": 1.3241659500760736, "DBScreen": 1, "KS_LUMO": -3.3821214478453836}


unique_id: f0aa2ee7ca2fe0c893c9595a65befa79
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3341174171462171, "E_LUMO": -2.3699199975347938, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.729754107217559, "E_gap": 3.3598341096827653, "KS_HOMO": -4.78517508511396, "E_HOMO": -5.729754107217559, "LQual1": 0.375062299796, "E_opt_LUMO": -4.395636690071342, "LQual2": 0.216870700769, "UsedE1": 1.33476856835, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72942817294, "KS_gap": 1.3056953278282775, "DBScreen": 1, "KS_LUMO": -3.4794797572856826}


unique_id: 26f1b0152ff093eb026c318310b18c34
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.2540232525591364, "E_LUMO": -2.352371239105878, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.5628159274406244, "E_gap": 3.2104446883347464, "KS_HOMO": -4.537106335437533, "E_HOMO": -5.562815927440624, "LQual1": 0.418698624255, "E_opt_LUMO": -4.308792674881488, "LQual2": 0.267764523414, "UsedE1": 1.2537917088, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.56368221942, "KS_gap": 1.011945597891681, "DBScreen": 1, "KS_LUMO": -3.5251607375458525}


unique_id: 38387ac152e837e17e0205915355c92e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.266773967458903, "E_LUMO": -2.4128864787863904, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.6981925852776385, "E_gap": 3.285306106491248, "KS_HOMO": -4.600722000982693, "E_HOMO": -5.6981925852776385, "LQual1": 0.382134182088, "E_opt_LUMO": -4.431418617818736, "LQual2": 0.224966091068, "UsedE1": 1.26659856997, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69863013699, "KS_gap": 1.1047638660685535, "DBScreen": 1, "KS_LUMO": -3.4959581349141398}


unique_id: 954a5ee5c414dfe63da2d18b2d1e59ba
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3468611696512198, "E_LUMO": -2.3330531776382486, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.6422253780233405, "E_gap": 3.309172200385092, "KS_HOMO": -4.649183582659994, "E_HOMO": -5.6422253780233405, "LQual1": 0.399392354403, "E_opt_LUMO": -4.295364208372121, "LQual2": 0.243178409334, "UsedE1": 1.34636264929, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64238410596, "KS_gap": 1.1515707885768407, "DBScreen": 1, "KS_LUMO": -3.497612794083153}


unique_id: d8c8071dc933add2193ca0767cf170c1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.413042281187927, "E_LUMO": -2.3059139597403373, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.689532495188132, "E_gap": 3.383618535447795, "KS_HOMO": -4.659866938024714, "E_HOMO": -5.689532495188132, "LQual1": 0.384641485046, "E_opt_LUMO": -4.276490214000205, "LQual2": 0.227682943568, "UsedE1": 1.41230068337, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 1.1468779065601016, "DBScreen": 1, "KS_LUMO": -3.5129890314646124}


unique_id: e600f34156b979f93a27ea207c510afb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3780402207050884, "E_LUMO": -2.4298420189654735, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.9655718035729706, "E_gap": 3.535729784607497, "KS_HOMO": -4.840096427799935, "E_HOMO": -5.965571803572971, "LQual1": 0.302161447344, "E_opt_LUMO": -4.587531582867882, "LQual2": 0.153761188124, "UsedE1": 1.37777777778, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.96513470681, "KS_gap": 1.2085531389950042, "DBScreen": 1, "KS_LUMO": -3.631543288804931}


unique_id: 562d864b0f47536bb6bdf39cb4556df9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3769836824787944, "E_LUMO": -2.410176638157509, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.7267638893508774, "E_gap": 3.3165872511933685, "KS_HOMO": -4.7014297410279005, "E_HOMO": -5.726763889350877, "LQual1": 0.375607507944, "E_opt_LUMO": -4.349780206872083, "LQual2": 0.217488863471, "UsedE1": 1.37624861265, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72701949861, "KS_gap": 1.0958878767901452, "DBScreen": 1, "KS_LUMO": -3.6055418642377552}


unique_id: 1dd1480d4008d6f329d9ea24989ffef3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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