# systems

unique_id: d435c2d06bde846ac05a03f7a0bf693b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.397280199945726, "E_LUMO": -2.234375796862082, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.2496584734179805, "E_gap": 4.015282676555898, "KS_HOMO": -4.9179181864732895, "E_HOMO": -6.2496584734179805, "LQual1": 0.219594097503, "E_opt_LUMO": -4.8523782734722545, "LQual2": 0.0975776997774, "UsedE1": 1.39797068771, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.25045372051, "KS_gap": 1.3969304163985283, "DBScreen": 1, "KS_LUMO": -3.520987770074761}


unique_id: dff04062db85ef87e00862b48e7ff735
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.1409439751872696, "E_LUMO": -2.5010728335774957, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.7522015090256673, "E_gap": 3.2511286754481716, "KS_HOMO": -4.664041310647016, "E_HOMO": -5.752201509025667, "LQual1": 0.368176946474, "E_opt_LUMO": -4.611257533838398, "LQual2": 0.210217159761, "UsedE1": 1.14075436983, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75141242938, "KS_gap": 0.9757773248846586, "DBScreen": 1, "KS_LUMO": -3.688263985762357}


unique_id: 1a71d3053590fb9fb9a2fd1a09c99f1f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.1802881126891407, "E_LUMO": -2.4256467265068977, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.7290235706389012, "E_gap": 3.3033768441320035, "KS_HOMO": -4.6039794644370575, "E_HOMO": -5.729023570638901, "LQual1": 0.375062299796, "E_opt_LUMO": -4.5487354579497605, "LQual2": 0.216870700769, "UsedE1": 1.17982873454, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72942817294, "KS_gap": 0.9701983685913431, "DBScreen": 1, "KS_LUMO": -3.6337810958457144}


unique_id: 55fab6b3e67604bb830e28562d91ca05
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.1368020256593354, "E_LUMO": -2.59233472096048, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.8659744297555108, "E_gap": 3.273639708795031, "KS_HOMO": -4.713894652599813, "E_HOMO": -5.865974429755511, "LQual1": 0.333172635525, "E_opt_LUMO": -4.729172404096175, "LQual2": 0.178677260181, "UsedE1": 1.13657195234, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86466165414, "KS_gap": 0.9125262412160784, "DBScreen": 1, "KS_LUMO": -3.8013684113837347}


unique_id: d15a05028968c62943d2523bd6c95863
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3947808429791166, "E_LUMO": -2.2633192563412194, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.2910434881722495, "E_gap": 4.02772423183103, "KS_HOMO": -4.943995432311304, "E_HOMO": -6.2910434881722495, "LQual1": 0.208154944499, "E_opt_LUMO": -4.896262645193133, "LQual2": 0.0908159878822, "UsedE1": 1.39482564679, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.29205175601, "KS_gap": 1.3927602491712774, "DBScreen": 1, "KS_LUMO": -3.551235183140027}


unique_id: f452aac39e563fb83d83e953fcf153ae
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.4154603373680175, "E_LUMO": -2.589368814329532, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.4985137393101695, "E_gap": 3.9091449249806374, "KS_HOMO": -5.184218699851688, "E_HOMO": -6.4985137393101695, "LQual1": 0.155102651258, "E_opt_LUMO": -5.083053401942152, "LQual2": 0.0620410605032, "UsedE1": 1.41552511416, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.5, "KS_gap": 1.3337744697633593, "DBScreen": 1, "KS_LUMO": -3.850444230088329}


unique_id: 8be090feaea0a2fef28f7724e780b11e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.378222786142942, "E_LUMO": -2.3998659140341942, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.4042652502176907, "E_gap": 4.004399336183496, "KS_HOMO": -5.018443805259994, "E_HOMO": -6.404265250217691, "LQual1": 0.179442609155, "E_opt_LUMO": -5.026042464074749, "LQual2": 0.0746712792935, "UsedE1": 1.37777777778, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.40310077519, "KS_gap": 1.3280953288957473, "DBScreen": 1, "KS_LUMO": -3.690348476364247}


unique_id: 8bb76bf1a55bcdb27ac997232d615ccf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.3863732712111414, "E_LUMO": -2.5161071552826115, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.2775695470472783, "E_gap": 3.761462391764667, "KS_HOMO": -4.925738535459126, "E_HOMO": -6.277569547047278, "LQual1": 0.211573444713, "E_opt_LUMO": -4.891196275836137, "LQual2": 0.0928193176806, "UsedE1": 1.3870246085, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.27941176471, "KS_gap": 1.1439420989613378, "DBScreen": 1, "KS_LUMO": -3.781796436497788}


unique_id: b8196d78e524d8b43714fed4fa6c67d4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.4096872445221607, "E_LUMO": -2.445919001581501, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.438749766338333, "E_gap": 3.9928307647568317, "KS_HOMO": -5.025560031301872, "E_HOMO": -6.438749766338333, "LQual1": 0.169766977803, "E_opt_LUMO": -5.029062521816172, "LQual2": 0.069549697358, "UsedE1": 1.40909090909, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.44094488189, "KS_gap": 1.324139335030377, "DBScreen": 1, "KS_LUMO": -3.701420696271495}


unique_id: 2500c76424046a5e3b4f50c4653e673c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.3540247076961123, "E_LUMO": -2.6125427312812235, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.421606254868493, "E_gap": 3.8090635235872696, "KS_HOMO": -5.115337115179908, "E_HOMO": -6.421606254868493, "LQual1": 0.174698160008, "E_opt_LUMO": -5.067581547172381, "LQual2": 0.0721334338096, "UsedE1": 1.35371179039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.421875, "KS_gap": 1.2431297430624366, "DBScreen": 1, "KS_LUMO": -3.872207372117471}


unique_id: fad43ae32b34893c914e71227e63bb00
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3725799477291503, "E_LUMO": -2.2053748851262753, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.931810346964653, "E_gap": 3.7264354618383777, "KS_HOMO": -4.784971409286817, "E_HOMO": -5.931810346964653, "LQual1": 0.312643208137, "E_opt_LUMO": -4.559230399235503, "LQual2": 0.161868499697, "UsedE1": 1.37320044297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.93146417445, "KS_gap": 1.300631062115896, "DBScreen": 1, "KS_LUMO": -3.4843403471709213}


unique_id: a8825c5197fe2602a33a44915b44d155
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3789508861834747, "E_LUMO": -2.2741996444650567, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.1980829861723805, "E_gap": 3.923883341707324, "KS_HOMO": -4.956758393931412, "E_HOMO": -6.1980829861723805, "LQual1": 0.234113975574, "E_opt_LUMO": -4.819132099988906, "LQual2": 0.106484098568, "UsedE1": 1.37931034483, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.19858156028, "KS_gap": 1.405822189028561, "DBScreen": 1, "KS_LUMO": -3.550936204902851}


unique_id: 9737c2703b6d54f0f8f55a2161261b59
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.4205836745200031, "E_LUMO": -2.2934005113609146, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.2748425381896595, "E_gap": 3.981442026828745, "KS_HOMO": -4.917793442903396, "E_HOMO": -6.2748425381896595, "LQual1": 0.21274513775, "E_opt_LUMO": -4.854258863669656, "LQual2": 0.0935049194145, "UsedE1": 1.42038946163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.2752293578, "KS_gap": 1.389137881554933, "DBScreen": 1, "KS_LUMO": -3.5286555613484634}


unique_id: 28f0fc52a22e34a2bb9f5a5aa8309c35
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.267925637260987, "E_LUMO": -2.3876336175037522, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.957436225056199, "E_gap": 3.5698026075524467, "KS_HOMO": -4.6732045636867365, "E_HOMO": -5.957436225056199, "LQual1": 0.303999609201, "E_opt_LUMO": -4.689510587795212, "LQual2": 0.155186897277, "UsedE1": 1.26789366053, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.95892575039, "KS_gap": 1.0730588953058402, "DBScreen": 1, "KS_LUMO": -3.6001456683808963}


unique_id: 7713d1f6d423f46d7ae9179e9b796849
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.4378114276471479, "E_LUMO": -2.5547526093863553, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.5984420187213573, "E_gap": 4.043689409335002, "KS_HOMO": -5.145015941467194, "E_HOMO": -6.598442018721357, "LQual1": 0.13115707657, "E_opt_LUMO": -5.160630591074209, "LQual2": 0.0504531657451, "UsedE1": 1.43851508121, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.59958071279, "KS_gap": 1.325516111880833, "DBScreen": 1, "KS_LUMO": -3.819499829586361}


unique_id: d0a99ca89bb5a5babfecc977067170ec
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3838810773131627, "E_LUMO": -2.273037544201543, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.085601135954221, "E_gap": 3.812563591752678, "KS_HOMO": -4.95735730912665, "E_HOMO": -6.085601135954221, "LQual1": 0.266660308107, "E_opt_LUMO": -4.701720058641058, "LQual2": 0.127953938164, "UsedE1": 1.38392857143, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.08403361345, "KS_gap": 1.4141540239075834, "DBScreen": 1, "KS_LUMO": -3.5432032852190662}


unique_id: 847e10e464fc522964e044b7d06e616f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.1882116830470295, "E_LUMO": -2.440583007879013, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.7598768612054982, "E_gap": 3.319293853326485, "KS_HOMO": -4.632888356953988, "E_HOMO": -5.759876861205498, "LQual1": 0.365798802842, "E_opt_LUMO": -4.571665178158469, "LQual2": 0.207974319358, "UsedE1": 1.1877394636, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75886524823, "KS_gap": 0.9871393064265481, "DBScreen": 1, "KS_LUMO": -3.6457490505274395}


unique_id: fffa5a0594af20b77fe11ceffe40072b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3877952811675414, "E_LUMO": -2.2664444928163903, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.1354933836209966, "E_gap": 3.8690488908046063, "KS_HOMO": -4.9531901183882505, "E_HOMO": -6.135493383620997, "LQual1": 0.252230734895, "E_opt_LUMO": -4.747698102453455, "LQual2": 0.118182304011, "UsedE1": 1.3870246085, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13425129088, "KS_gap": 1.4137073993932203, "DBScreen": 1, "KS_LUMO": -3.53948271899503}


unique_id: 28f19e140e8948c19cafdd57a7d3c39a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.3708164033272396, "E_LUMO": -2.4026913640965404, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.2315267290375687, "E_gap": 3.8288353649410283, "KS_HOMO": -5.037840409096314, "E_HOMO": -6.231526729037569, "LQual1": 0.225334887813, "E_opt_LUMO": -4.860710325710329, "LQual2": 0.101037256148, "UsedE1": 1.37016574586, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.23021582734, "KS_gap": 1.3696407451108437, "DBScreen": 1, "KS_LUMO": -3.6681996639854706}


unique_id: e3c06d0bd2292f1a6543fc6adc6f8dc0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.0597425999917505, "E_LUMO": -2.5124702199467492, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.637672455896677, "E_gap": 3.125202235949928, "KS_HOMO": -4.644829742324971, "E_HOMO": -5.637672455896677, "LQual1": 0.400787304985, "E_opt_LUMO": -4.577929855904927, "LQual2": 0.244674185382, "UsedE1": 1.05982905983, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63804491413, "KS_gap": 0.9649079224100983, "DBScreen": 1, "KS_LUMO": -3.6799218199148727}


unique_id: e3acd7282ff7b4c800fd1ec9c1f9390e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.154275960695486, "E_LUMO": -2.499471771532626, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.6487792034065478, "E_gap": 3.149307431873922, "KS_HOMO": -4.664270377928654, "E_HOMO": -5.648779203406548, "LQual1": 0.397274020644, "E_opt_LUMO": -4.494503242711062, "LQual2": 0.240927470584, "UsedE1": 1.15456238361, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64893617021, "KS_gap": 0.9841648927642024, "DBScreen": 1, "KS_LUMO": -3.6801054851644515}


unique_id: 3567d178c800159fba48a95710ff9845
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhDA", "project": "dssc", "E_1": 1.3426164312803621, "E_LUMO": -2.3642317607091172, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.170328476706004, "E_gap": 3.806096715996887, "KS_HOMO": -4.897444995855101, "E_HOMO": -6.170328476706004, "LQual1": 0.241621269131, "E_opt_LUMO": -4.827712045425642, "LQual2": 0.111262697318, "UsedE1": 1.34199134199, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.17162872154, "KS_gap": 1.2993383782758112, "DBScreen": 1, "KS_LUMO": -3.5981066175792895}


unique_id: e1a1d049b126d5564d7e9c934e31b6b6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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