# systems

unique_id: 240b568c3f60e3c28d37a0f4b9c20f76
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.2127617282180836, "E_LUMO": -2.1882533746626223, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.3173488414198573, "E_gap": 3.129095466757235, "KS_HOMO": -4.271969204501614, "E_HOMO": -5.317348841419857, "LQual1": 0.467690540838, "E_opt_LUMO": -4.104587113201774, "LQual2": 0.35491677333, "UsedE1": 1.2133072407, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.31774707758, "KS_gap": 0.8753049701205118, "DBScreen": 1, "KS_LUMO": -3.3966642343811024}


unique_id: d30d21493c6a2f44c970d7b4e8dd4814
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3790230539016193, "E_LUMO": -2.148590422313987, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.8811679780606028, "E_gap": 3.732577555746616, "KS_HOMO": -4.697614370746059, "E_HOMO": -5.881167978060603, "LQual1": 0.327806510279, "E_opt_LUMO": -4.5021449241589835, "LQual2": 0.174213298608, "UsedE1": 1.37931034483, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.88163884674, "KS_gap": 1.2848660037554835, "DBScreen": 1, "KS_LUMO": -3.412748366990576}


unique_id: 1f85a2d28938a24d99ad3d6fe94b6e36
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3457352015253718, "E_LUMO": -1.8059579081188986, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.4090519652330613, "E_gap": 3.6030940571141628, "KS_HOMO": -4.240673405563604, "E_HOMO": -5.409051965233061, "LQual1": 0.45804408747, "E_opt_LUMO": -4.0633167637076895, "LQual2": 0.325063545947, "UsedE1": 1.34636264929, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.40909090909, "KS_gap": 1.2584203489409957, "DBScreen": 1, "KS_LUMO": -2.9822530566226084}


unique_id: 70872588160dcb2f9ac9ed8d2be2c309
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.2826166129806325, "E_LUMO": -2.137136943033056, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.2925473104698995, "E_gap": 3.1554103674368434, "KS_HOMO": -4.154590340403171, "E_HOMO": -5.2925473104698995, "LQual1": 0.464969439321, "E_opt_LUMO": -4.009930697489267, "LQual2": 0.359601364765, "UsedE1": 1.28231644261, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.29301355579, "KS_gap": 0.7613975781994062, "DBScreen": 1, "KS_LUMO": -3.393192762203765}


unique_id: 14765a1438d6c7d67f979d3f96cbdf24
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3317334735413624, "E_LUMO": -2.2267687693040443, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.910865202491209, "E_gap": 3.6840964331871646, "KS_HOMO": -4.616117510820071, "E_HOMO": -5.910865202491209, "LQual1": 0.3191857109, "E_opt_LUMO": -4.5791317289498465, "LQual2": 0.16705768256, "UsedE1": 1.33190118153, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91063174114, "KS_gap": 1.123339673173383, "DBScreen": 1, "KS_LUMO": -3.492777837646688}


unique_id: c1371883414985a23fca472a7b9a9d36
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3611285918346994, "E_LUMO": -1.9560650942636357, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.7027183427360342, "E_gap": 3.7466532484723984, "KS_HOMO": -4.434982928264967, "E_HOMO": -5.702718342736034, "LQual1": 0.381050163494, "E_opt_LUMO": -4.341589750901335, "LQual2": 0.223713321793, "UsedE1": 1.36114160263, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.7032967033, "KS_gap": 1.263847432171517, "DBScreen": 1, "KS_LUMO": -3.17113549609345}


unique_id: d9060ce23919f7348e74a3e8fb17eaca
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3907968175770975, "E_LUMO": -1.8422124115764973, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5488402935673093, "E_gap": 3.706627881990812, "KS_HOMO": -4.470229363813713, "E_HOMO": -5.548840293567309, "LQual1": 0.423190175198, "E_opt_LUMO": -4.158043475990212, "LQual2": 0.273367201882, "UsedE1": 1.39013452915, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.54806491885, "KS_gap": 1.434466017019334, "DBScreen": 1, "KS_LUMO": -3.035763346794379}


unique_id: 94512b10429f93ad23b184f1f5dc03e8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4114635921038143, "E_LUMO": -2.214189435838989, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.791704044090352, "E_gap": 3.577514608251363, "KS_HOMO": -4.496714871170374, "E_HOMO": -5.791704044090352, "LQual1": 0.355821681364, "E_opt_LUMO": -4.380240451986538, "LQual2": 0.198571454439, "UsedE1": 1.41069397042, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.79190751445, "KS_gap": 1.0716711583832486, "DBScreen": 1, "KS_LUMO": -3.4250437127871254}


unique_id: a134c24cecea4b42d86790d4f424045b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3189202238208964, "E_LUMO": -2.1025043167790045, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.6715058786786585, "E_gap": 3.569001561899654, "KS_HOMO": -4.458408537574833, "E_HOMO": -5.6715058786786585, "LQual1": 0.390146841542, "E_opt_LUMO": -4.352585654857762, "LQual2": 0.233458835826, "UsedE1": 1.31914893617, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67115902965, "KS_gap": 1.117898074547675, "DBScreen": 1, "KS_LUMO": -3.340510463027158}


unique_id: 827f56806cc88f663fe8a58d1cdb8fe2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.310359830215134, "E_LUMO": -1.8093330931973242, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.2358358724004574, "E_gap": 3.4265027792031333, "KS_HOMO": -4.155802248446283, "E_HOMO": -5.2358358724004574, "LQual1": 0.440304967302, "E_opt_LUMO": -3.9254760421853234, "LQual2": 0.356149905003, "UsedE1": 1.31078224101, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.23629112662, "KS_gap": 1.0342114480187559, "DBScreen": 1, "KS_LUMO": -3.121590800427527}


unique_id: 9fa449b4361c357b6c44210bb2c77912
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3489810377614049, "E_LUMO": -1.9098428775163256, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.601225930409214, "E_gap": 3.6913830528928884, "KS_HOMO": -4.359481840960672, "E_HOMO": -5.601225930409214, "LQual1": 0.406886113545, "E_opt_LUMO": -4.252244892647809, "LQual2": 0.253975687003, "UsedE1": 1.34929270947, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.60206718346, "KS_gap": 1.2408273754062717, "DBScreen": 1, "KS_LUMO": -3.1186544655544006}


unique_id: 767a35d252991132ed312779542d60ee
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4276505020120567, "E_LUMO": -2.1843366118170024, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.8273152308938734, "E_gap": 3.642978619076871, "KS_HOMO": -4.494547321115399, "E_HOMO": -5.827315230893873, "LQual1": 0.345855769034, "E_opt_LUMO": -4.399664728881817, "LQual2": 0.18938392514, "UsedE1": 1.42692750288, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.82621502209, "KS_gap": 1.0817664795442994, "DBScreen": 1, "KS_LUMO": -3.4127808415710996}


unique_id: 1e691daea1885b1e113b62f3b3e7da57
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3753390385941202, "E_LUMO": -1.908116078167268, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.6338218306040062, "E_gap": 3.7257057524367383, "KS_HOMO": -4.502688885551311, "E_HOMO": -5.633821830604006, "LQual1": 0.402165781916, "E_opt_LUMO": -4.258482792009886, "LQual2": 0.246164377802, "UsedE1": 1.37472283814, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63372859025, "KS_gap": 1.4098687103476526, "DBScreen": 1, "KS_LUMO": -3.092820175203659}


unique_id: f96b2f7434257315e97cdfc158ece2da
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3154780912971091, "E_LUMO": -2.167327462363687, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.678381840017778, "E_gap": 3.511054377654091, "KS_HOMO": -4.539924589411038, "E_HOMO": -5.678381840017778, "LQual1": 0.388086053551, "E_opt_LUMO": -4.362903748720669, "LQual2": 0.231286769011, "UsedE1": 1.31495227996, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67794316644, "KS_gap": 1.133252913151518, "DBScreen": 1, "KS_LUMO": -3.40667167625952}


unique_id: 93670887a918e54328a31c0fb3c02a16
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3391184839927064, "E_LUMO": -2.037689505331059, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5952359365376196, "E_gap": 3.5575464312065606, "KS_HOMO": -4.451758001642643, "E_HOMO": -5.59523593653762, "LQual1": 0.408840104033, "E_opt_LUMO": -4.256117452544913, "LQual2": 0.256184484543, "UsedE1": 1.33909287257, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.59588159588, "KS_gap": 1.201272032608577, "DBScreen": 1, "KS_LUMO": -3.250485969034066}


unique_id: fe296570e002616cab31dfeb7b712273
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.1871255353225934, "E_LUMO": -2.0723719516934125, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.1111701211391392, "E_gap": 3.0387981694457267, "KS_HOMO": -4.132137834214652, "E_HOMO": -5.111170121139139, "LQual1": 0.451624843785, "E_opt_LUMO": -3.924044585816546, "LQual2": 0.406462359406, "UsedE1": 1.18660287081, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.11111111111, "KS_gap": 0.8268405351710917, "DBScreen": 1, "KS_LUMO": -3.3052972990435605}


unique_id: f97e74281b5ace1f504d58e53fc0de2a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3324447693121328, "E_LUMO": -2.041082131961275, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5882514291713505, "E_gap": 3.5471692972100755, "KS_HOMO": -4.455667813826483, "E_HOMO": -5.5882514291713505, "LQual1": 0.411412267649, "E_opt_LUMO": -4.255806659859218, "LQual2": 0.259123371802, "UsedE1": 1.33190118153, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58770806658, "KS_gap": 1.2128776670980335, "DBScreen": 1, "KS_LUMO": -3.2427901467284492}


unique_id: 62bce033a62c6e7cfc0a8a7bf47233da
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.2185485156045388, "E_LUMO": -1.9668660373670264, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.3808223616603073, "E_gap": 3.413956324293281, "KS_HOMO": -4.386380990999234, "E_HOMO": -5.380822361660307, "LQual1": 0.464573758033, "E_opt_LUMO": -4.1622738460557684, "LQual2": 0.336441318318, "UsedE1": 1.21807465619, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.38084632517, "KS_gap": 1.1732968771956345, "DBScreen": 1, "KS_LUMO": -3.2130841138035993}


unique_id: cb5076f332c4073638251acbc035e133
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.218843777492566, "E_LUMO": -1.9635722345359454, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.2684609455340023, "E_gap": 3.304888710998057, "KS_HOMO": -4.244375900849145, "E_HOMO": -5.268460945534002, "LQual1": 0.466487589268, "E_opt_LUMO": -4.049617168041436, "LQual2": 0.367923276052, "UsedE1": 1.21927236971, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.26789366053, "KS_gap": 1.0402450230720337, "DBScreen": 1, "KS_LUMO": -3.2041308777771116}


unique_id: 433ee529665b80228ae373eaf18c7d26
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.2652120729626404, "E_LUMO": -1.8490004313217696, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.2498051502659564, "E_gap": 3.400804718944187, "KS_HOMO": -4.261306089599675, "E_HOMO": -5.249805150265956, "LQual1": 0.46113576952, "E_opt_LUMO": -3.984593077303316, "LQual2": 0.368908615616, "UsedE1": 1.26530612245, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.25, "KS_gap": 1.1624874786764159, "DBScreen": 1, "KS_LUMO": -3.0988186109232587}


unique_id: 83f0bc61e0336039a68378fad5ce7046
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.4066445066455344, "E_LUMO": -1.9780164546692731, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.6108927138189983, "E_gap": 3.6328762591497252, "KS_HOMO": -4.606549645551417, "E_HOMO": -5.610892713818998, "LQual1": 0.404295137252, "E_opt_LUMO": -4.204248207173464, "LQual2": 0.251054238455, "UsedE1": 1.40589569161, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.61038961039, "KS_gap": 1.4021436002503145, "DBScreen": 1, "KS_LUMO": -3.2044060453011025}


unique_id: 7bc3d6a7b71ee75859126a57a0588cec
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.2082257602016853, "E_LUMO": -1.8830798991990605, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.1815720972649615, "E_gap": 3.298492198065901, "KS_HOMO": -4.110406791209377, "E_HOMO": -5.1815720972649615, "LQual1": 0.467725182825, "E_opt_LUMO": -3.9733463370632762, "LQual2": 0.395680416761, "UsedE1": 1.20857699805, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.18207816969, "KS_gap": 0.9182453020577053, "DBScreen": 1, "KS_LUMO": -3.192161489151672}


unique_id: de2d8bf64642b374309e38ce40e79990
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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