# systems

unique_id: 7bb846b0b68a52e5839d73e6dc15af3a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.1238164188068822, "E_LUMO": -2.455743057569066, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5526640726355936, "E_gap": 3.0969210150665276, "KS_HOMO": -4.543239261662798, "E_HOMO": -5.552664072635594, "LQual1": 0.422086875387, "E_opt_LUMO": -4.428847653828711, "LQual2": 0.271973720511, "UsedE1": 1.12420670898, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.55193992491, "KS_gap": 0.9555728381055526, "DBScreen": 1, "KS_LUMO": -3.5876664235572453}


unique_id: 7d05b505723840de866a91997f400b05
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4947332942928142, "E_LUMO": -2.3622978659641376, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0412966048672843, "E_gap": 3.6789987389031467, "KS_HOMO": -5.026957585537518, "E_HOMO": -6.041296604867284, "LQual1": 0.278849780847, "E_opt_LUMO": -4.54656331057447, "LQual2": 0.136501465302, "UsedE1": 1.49397590361, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.04283360791, "KS_gap": 1.4868439671571165, "DBScreen": 1, "KS_LUMO": -3.540113618380402}


unique_id: afedccc1b8079011b3a7ccaabdffc0c1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.505507118124683, "E_LUMO": -2.4692728646271007, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.208043778434785, "E_gap": 3.7387709138076843, "KS_HOMO": -5.151070492826953, "E_HOMO": -6.208043778434785, "LQual1": 0.231903241858, "E_opt_LUMO": -4.702536660310102, "LQual2": 0.10510453381, "UsedE1": 1.50485436893, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.20640569395, "KS_gap": 1.566399027855729, "DBScreen": 1, "KS_LUMO": -3.5846714649712244}


unique_id: 7981cb690f42a09646e000bfc5cbb0d3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3475720828425892, "E_LUMO": -2.29849569875023, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6518701592815432, "E_gap": 3.353374460531313, "KS_HOMO": -4.618463577930208, "E_HOMO": -5.651870159281543, "LQual1": 0.396571393108, "E_opt_LUMO": -4.304298076438954, "LQual2": 0.240181545342, "UsedE1": 1.34782608696, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65113182423, "KS_gap": 1.0716031364134841, "DBScreen": 1, "KS_LUMO": -3.5468604415167237}


unique_id: 433a8169c3ea4b46b7666d41a7427c22
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2680158939920148, "E_LUMO": -2.3087495638765176, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3998016034845477, "E_gap": 3.09105203960803, "KS_HOMO": -4.373647302744974, "E_HOMO": -5.399801603484548, "LQual1": 0.460494526641, "E_opt_LUMO": -4.131785709492533, "LQual2": 0.329030766616, "UsedE1": 1.26789366053, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.39954853273, "KS_gap": 0.8472034621667204, "DBScreen": 1, "KS_LUMO": -3.5264438405782537}


unique_id: 45f38f256e024e4a6b334631af330c52
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2535399420204385, "E_LUMO": -2.390073523071351, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.670997597232713, "E_gap": 3.280924074161362, "KS_HOMO": -4.521813238845684, "E_HOMO": -5.670997597232713, "LQual1": 0.390146841542, "E_opt_LUMO": -4.417457655212274, "LQual2": 0.233458835826, "UsedE1": 1.2537917088, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67115902965, "KS_gap": 0.9389497645572824, "DBScreen": 1, "KS_LUMO": -3.582863474288402}


unique_id: e16f88050130a932ba8497a7c1d1369d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.3649786208421801, "E_LUMO": -2.290933767668207, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6473312425937365, "E_gap": 3.3563974749255294, "KS_HOMO": -4.611134738735675, "E_HOMO": -5.6473312425937365, "LQual1": 0.397975413578, "E_opt_LUMO": -4.282352621751556, "LQual2": 0.241673779374, "UsedE1": 1.36563876652, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64674634794, "KS_gap": 1.0777115227547318, "DBScreen": 1, "KS_LUMO": -3.5334232159809433}


unique_id: 8387240cd77853e025187ba36850d84c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4720522840945023, "E_LUMO": -2.309898688113094, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.882792403694907, "E_gap": 3.572893715581813, "KS_HOMO": -4.716819086557343, "E_HOMO": -5.882792403694907, "LQual1": 0.327806510279, "E_opt_LUMO": -4.410740119600405, "LQual2": 0.174213298608, "UsedE1": 1.47268408551, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.88163884674, "KS_gap": 1.2011438811154904, "DBScreen": 1, "KS_LUMO": -3.5156752054418523}


unique_id: 53f3e0e94a2d69f1092f9a9715e90f4f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3442101452470752, "E_LUMO": -2.435717650486481, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8670703593913913, "E_gap": 3.4313527089049103, "KS_HOMO": -4.551709409086382, "E_HOMO": -5.867070359391391, "LQual1": 0.332264281211, "E_opt_LUMO": -4.522860214144316, "LQual2": 0.177922163487, "UsedE1": 1.34490238612, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86746987952, "KS_gap": 0.9923806043645707, "DBScreen": 1, "KS_LUMO": -3.5593288047218117}


unique_id: 505d22285337e62e8f2d71d4b080d0bf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2349991304844252, "E_LUMO": -2.364203842769939, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6315112077438698, "E_gap": 3.267307364973931, "KS_HOMO": -4.496004552840689, "E_HOMO": -5.63151120774387, "LQual1": 0.402366100558, "E_opt_LUMO": -4.396512077259445, "LQual2": 0.246611480987, "UsedE1": 1.23505976096, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63157894737, "KS_gap": 0.9256169615543897, "DBScreen": 1, "KS_LUMO": -3.5703875912862992}


unique_id: 74f33d10d752e6f2e79e45dc7e3c8014
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2289460253997504, "E_LUMO": -2.4292879650915893, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5520065684585234, "E_gap": 3.122718603366934, "KS_HOMO": -4.5478369229433016, "E_HOMO": -5.552006568458523, "LQual1": 0.422086875387, "E_opt_LUMO": -4.323060543058773, "LQual2": 0.271973720511, "UsedE1": 1.2289395441, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.55193992491, "KS_gap": 0.9758865173542066, "DBScreen": 1, "KS_LUMO": -3.571950405589095}


unique_id: 9d51cf9626272853b836b7d6b59f91ed
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4142169412191379, "E_LUMO": -2.404828071371412, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0209761183361934, "E_gap": 3.6161480469647813, "KS_HOMO": -4.960323684617249, "E_HOMO": -6.020976118336193, "LQual1": 0.285902109648, "E_opt_LUMO": -4.6067591771170555, "LQual2": 0.141567657519, "UsedE1": 1.41391106043, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.01954397394, "KS_gap": 1.4285602506445163, "DBScreen": 1, "KS_LUMO": -3.5317634339727326}


unique_id: bf634b1379628e399cf70f4f1b6b4239
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.1699466035686328, "E_LUMO": -2.448800648512247, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6521497193087953, "E_gap": 3.2033490707965484, "KS_HOMO": -4.5143540583340025, "E_HOMO": -5.652149719308795, "LQual1": 0.396571393108, "E_opt_LUMO": -4.4822031157401625, "LQual2": 0.240181545342, "UsedE1": 1.16981132075, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65113182423, "KS_gap": 0.9099725409732113, "DBScreen": 1, "KS_LUMO": -3.604381517360791}


unique_id: 50adaa144cac3c89f1dfb54dcd20611c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2602016234144457, "E_LUMO": -2.2894563724405543, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3311902229403358, "E_gap": 3.0417338504997815, "KS_HOMO": -4.233996251310047, "E_HOMO": -5.331190222940336, "LQual1": 0.46996770784, "E_opt_LUMO": -4.07098859952589, "LQual2": 0.352854787096, "UsedE1": 1.26016260163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.33190118153, "KS_gap": 0.701681228978583, "DBScreen": 1, "KS_LUMO": -3.532315022331464}


unique_id: 6c68918e04626ec6a8ea56dd3af30a8f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3914756091321578, "E_LUMO": -2.383015160888931, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.841359594626283, "E_gap": 3.458344433737352, "KS_HOMO": -4.6466379298164835, "E_HOMO": -5.841359594626283, "LQual1": 0.34047871222, "E_opt_LUMO": -4.449883985494125, "LQual2": 0.184792075261, "UsedE1": 1.39169472503, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.84249628529, "KS_gap": 1.118286572917191, "DBScreen": 1, "KS_LUMO": -3.5283513568992926}


unique_id: f1818ae59dd214ad7585e0a80a9cd7e3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.499017247390043, "E_LUMO": -2.344577954600595, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0753004025034443, "E_gap": 3.730722447902849, "KS_HOMO": -5.005092852530794, "E_HOMO": -6.075300402503444, "LQual1": 0.269710604053, "E_opt_LUMO": -4.576283155113401, "LQual2": 0.13007011389, "UsedE1": 1.49939540508, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.07357859532, "KS_gap": 1.477104231516924, "DBScreen": 1, "KS_LUMO": -3.52798862101387}


unique_id: 4d37cb50a47832e5b1ed2139345a6e1b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2814089246562617, "E_LUMO": -2.2965200096519993, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4910061491987108, "E_gap": 3.1944861395467115, "KS_HOMO": -4.579649904646799, "E_HOMO": -5.491006149198711, "LQual1": 0.436718019452, "E_opt_LUMO": -4.209597224542449, "LQual2": 0.293023703374, "UsedE1": 1.28099173554, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.49038461538, "KS_gap": 1.0592553500597885, "DBScreen": 1, "KS_LUMO": -3.5203945545870106}


unique_id: 9019b6e592338c62eab09c078bde50ed
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4553882098181248, "E_LUMO": -2.268579284233738, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8064201894526377, "E_gap": 3.5378409052189, "KS_HOMO": -4.684549450927803, "E_HOMO": -5.806420189452638, "LQual1": 0.351964392892, "E_opt_LUMO": -4.351031979634513, "LQual2": 0.1947157851, "UsedE1": 1.45539906103, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.80758017493, "KS_gap": 1.1828190343460978, "DBScreen": 1, "KS_LUMO": -3.5017304165817054}


unique_id: 86817ff1f6ffcd045fd00ffc9abd674b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.2600067716621197, "E_LUMO": -2.2613153282231906, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.294785775518676, "E_gap": 3.0334704472954854, "KS_HOMO": -4.213480821334348, "E_HOMO": -5.294785775518676, "LQual1": 0.465037168522, "E_opt_LUMO": -4.034779003856556, "LQual2": 0.359278715681, "UsedE1": 1.26016260163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.29436325678, "KS_gap": 0.6968629408597007, "DBScreen": 1, "KS_LUMO": -3.516617880474647}


unique_id: 5a99afe7fc5264e8662ed8ccf120c377
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.147020001068313, "E_LUMO": -2.3989081449722107, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.360285545790589, "E_gap": 2.961377400818378, "KS_HOMO": -4.357195544724993, "E_HOMO": -5.360285545790589, "LQual1": 0.467043942789, "E_opt_LUMO": -4.213265544722276, "LQual2": 0.343503286955, "UsedE1": 1.14708603145, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.35964912281, "KS_gap": 0.8112082893493024, "DBScreen": 1, "KS_LUMO": -3.5459872553756906}


unique_id: 55602929ddf5a39c19f517236c9a4a59
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.4478752333063767, "E_LUMO": -2.2763653469020255, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7667797095175501, "E_gap": 3.4904143626155246, "KS_HOMO": -4.69157669560135, "E_HOMO": -5.76677970951755, "LQual1": 0.363476780347, "E_opt_LUMO": -4.3189044762111735, "LQual2": 0.205774757906, "UsedE1": 1.44859813084, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76638176638, "KS_gap": 1.1955262605372936, "DBScreen": 1, "KS_LUMO": -3.4960504350640567}


unique_id: 146662d8ec24de3cb6268bfbaa0334a4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3264350622999928, "E_LUMO": -2.3462737444893946, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.639974560444216, "E_gap": 3.2937008159548213, "KS_HOMO": -4.397485660019374, "E_HOMO": -5.639974560444216, "LQual1": 0.400093988656, "E_opt_LUMO": -4.313539498144223, "LQual2": 0.243928270503, "UsedE1": 1.32620320856, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64021164021, "KS_gap": 0.8911506448804176, "DBScreen": 1, "KS_LUMO": -3.5063350151389563}


unique_id: 85067ca06594c5b6f3cf971fe5808b1e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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