# systems

unique_id: c133a4b170fb2201f0352544e1856786
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4562587917296241, "E_LUMO": -2.3462192508465023, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.937647664889937, "E_gap": 3.5914284140434347, "KS_HOMO": -4.792002491725583, "E_HOMO": -5.937647664889937, "LQual1": 0.310745130037, "E_opt_LUMO": -4.481388873160313, "LQual2": 0.160384583245, "UsedE1": 1.4571092832, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9375, "KS_gap": 1.2896050630808915, "DBScreen": 1, "KS_LUMO": -3.5023974286446915}


unique_id: 6826be60fb3be65495ebfb5f02e6885c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4860152680545298, "E_LUMO": -2.4942784100188646, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.3049352609818925, "E_gap": 3.810656850963028, "KS_HOMO": -4.989775073772248, "E_HOMO": -6.3049352609818925, "LQual1": 0.204786171792, "E_opt_LUMO": -4.818919992927363, "LQual2": 0.0888507745354, "UsedE1": 1.48681055156, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30483271375, "KS_gap": 1.3891990821341085, "DBScreen": 1, "KS_LUMO": -3.6005759916381392}


unique_id: 61347c60716e35192998ef17f27c986f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.2791920985591787, "E_LUMO": -2.194106724432231, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.3963712891195428, "E_gap": 3.2022645646873116, "KS_HOMO": -4.410672483571121, "E_HOMO": -5.396371289119543, "LQual1": 0.461280849351, "E_opt_LUMO": -4.117179190560364, "LQual2": 0.330336608245, "UsedE1": 1.27966976264, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.3963963964, "KS_gap": 0.9266314446295536, "DBScreen": 1, "KS_LUMO": -3.4840410389415672}


unique_id: b07d90e4d0b56892d4f0d179310f9bda
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.1580840100757541, "E_LUMO": -2.2923874313944452, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.1243608153154128, "E_gap": 2.8319733839209675, "KS_HOMO": -4.1885713505226265, "E_HOMO": -5.124360815315413, "LQual1": 0.472810585031, "E_opt_LUMO": -3.9662768052396586, "LQual2": 0.420572641362, "UsedE1": 1.15779645191, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.12420670898, "KS_gap": 0.7261881863952153, "DBScreen": 1, "KS_LUMO": -3.462383164127411}


unique_id: 444ee2e7fe03864a959625a35d0821c6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.400885105452744, "E_LUMO": -2.2056920793215795, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.7011279632272363, "E_gap": 3.4954358839056567, "KS_HOMO": -4.633114965650292, "E_HOMO": -5.701127963227236, "LQual1": 0.381570047632, "E_opt_LUMO": -4.300242857774492, "LQual2": 0.224326261874, "UsedE1": 1.4011299435, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.70096021948, "KS_gap": 1.0951695358070155, "DBScreen": 1, "KS_LUMO": -3.5379454298432766}


unique_id: f1c4a36dc4183d4247c2f16342edffca
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.492634760225883, "E_LUMO": -2.602001514147446, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.4282160792490686, "E_gap": 3.8262145651016226, "KS_HOMO": -5.11212909157441, "E_HOMO": -6.428216079249069, "LQual1": 0.173440701319, "E_opt_LUMO": -4.935581319023186, "LQual2": 0.0714743535274, "UsedE1": 1.49217809868, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.42661448141, "KS_gap": 1.378885103249579, "DBScreen": 1, "KS_LUMO": -3.7332439883248307}


unique_id: 8511369f6990ab3a59c5b91d4a71cb5e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.4785444424857133, "E_LUMO": -2.3832776495540884, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.4460686389704733, "E_gap": 4.062790989416385, "KS_HOMO": -5.092871601636391, "E_HOMO": -6.446068638970473, "LQual1": 0.168564078351, "E_opt_LUMO": -4.96752419648476, "LQual2": 0.0689209578419, "UsedE1": 1.47794994041, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.44575936884, "KS_gap": 1.3792524465889087, "DBScreen": 1, "KS_LUMO": -3.7136191550474824}


unique_id: e96b04eb2f7f5561bf6c77f079db6fcb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.4695805361152452, "E_LUMO": -2.0319943103380638, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.9865585894368678, "E_gap": 3.954564279098804, "KS_HOMO": -4.730394852517561, "E_HOMO": -5.986558589436868, "LQual1": 0.295669680487, "E_opt_LUMO": -4.516978053321623, "LQual2": 0.148788613406, "UsedE1": 1.4691943128, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.98717948718, "KS_gap": 1.3356777813134815, "DBScreen": 1, "KS_LUMO": -3.3947170712040795}


unique_id: bd40e741be4dbc86ceb2098b17b20ed5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.4496623039901806, "E_LUMO": -2.304930698919634, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.2234256922851046, "E_gap": 3.9184949933654707, "KS_HOMO": -4.886062702028821, "E_HOMO": -6.223425692285105, "LQual1": 0.2275543961, "E_opt_LUMO": -4.773763388294924, "LQual2": 0.102399478245, "UsedE1": 1.45029239766, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.22222222222, "KS_gap": 1.2379764121942172, "DBScreen": 1, "KS_LUMO": -3.6480862898346036}


unique_id: 92c190ad2d10f90b3d811fe5b31c292a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.505789296007606, "E_LUMO": -2.2741425028765434, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.1445335246719424, "E_gap": 3.870391021795399, "KS_HOMO": -4.798728472192187, "E_HOMO": -6.144533524671942, "LQual1": 0.249066772533, "E_opt_LUMO": -4.638744228664336, "LQual2": 0.116097253648, "UsedE1": 1.50668286756, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.14532871972, "KS_gap": 1.2810023296252302, "DBScreen": 1, "KS_LUMO": -3.517726142566957}


unique_id: c216413eae39f9d864ed09403717d222
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.4604859461965134, "E_LUMO": -2.374065343317625, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.309523103413312, "E_gap": 3.9354577600956873, "KS_HOMO": -4.963449140985282, "E_HOMO": -6.309523103413312, "LQual1": 0.203629708704, "E_opt_LUMO": -4.849037157216799, "LQual2": 0.0881848012693, "UsedE1": 1.4605418139, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30912476723, "KS_gap": 1.3956319803736479, "DBScreen": 1, "KS_LUMO": -3.567817160611634}


unique_id: ccc1a6d228e8ef0d635c05a479146d4b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4777129423231372, "E_LUMO": -2.364295935627524, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.99083780904607, "E_gap": 3.626541873418546, "KS_HOMO": -4.908790106347424, "E_HOMO": -5.99083780904607, "LQual1": 0.294728987599, "E_opt_LUMO": -4.513124866722933, "LQual2": 0.148077547802, "UsedE1": 1.47794994041, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.99036918138, "KS_gap": 1.4015735739148893, "DBScreen": 1, "KS_LUMO": -3.5072165324325346}


unique_id: a6f34ef6fbe883d69ac717f10a53066c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.4832388692018412, "E_LUMO": -2.2183708386222634, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.377260828984504, "E_gap": 4.1588899903622405, "KS_HOMO": -4.937114553882943, "E_HOMO": -6.377260828984504, "LQual1": 0.186042119586, "E_opt_LUMO": -4.894021959782663, "LQual2": 0.078317730987, "UsedE1": 1.48325358852, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.3754789272, "KS_gap": 1.3935075558417647, "DBScreen": 1, "KS_LUMO": -3.5436069980411786}


unique_id: 1bee64cc5a1a947789444dd2ac74cc0b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.476046856615426, "E_LUMO": -2.1025024320779266, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.1727014234943454, "E_gap": 4.070198991416419, "KS_HOMO": -4.856523423120174, "E_HOMO": -6.172701423494345, "LQual1": 0.241621269131, "E_opt_LUMO": -4.6966545668789195, "LQual2": 0.111262697318, "UsedE1": 1.47619047619, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.17162872154, "KS_gap": 1.405002662278485, "DBScreen": 1, "KS_LUMO": -3.4515207608416887}


unique_id: 3c119f9ebe3b8e1147b572e4c551da16
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4081071491799548, "E_LUMO": -2.430329791765189, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.0707007250217657, "E_gap": 3.640370933256577, "KS_HOMO": -4.8807542339053525, "E_HOMO": -6.070700725021766, "LQual1": 0.270719766651, "E_opt_LUMO": -4.662593575841811, "LQual2": 0.130775113084, "UsedE1": 1.40749148695, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.07011686144, "KS_gap": 1.338973438337327, "DBScreen": 1, "KS_LUMO": -3.5417807955680254}


unique_id: 3ee7ac43377df18780351fd323d4516d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.2254349339664259, "E_LUMO": -2.547325580771485, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.753074704350297, "E_gap": 3.205749123578812, "KS_HOMO": -4.670429929729406, "E_HOMO": -5.753074704350297, "LQual1": 0.367389883174, "E_opt_LUMO": -4.527639770383871, "LQual2": 0.209471489842, "UsedE1": 1.22529644269, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75388967468, "KS_gap": 1.0600875111801829, "DBScreen": 1, "KS_LUMO": -3.610342418549223}


unique_id: 1e436da5ba1bdd0fffe09502965950d1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.2228049263464982, "E_LUMO": -2.542754179718031, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.7345608683629052, "E_gap": 3.191806688644874, "KS_HOMO": -4.647633403703321, "E_HOMO": -5.734560868362905, "LQual1": 0.373653598257, "E_opt_LUMO": -4.511755942016407, "LQual2": 0.215453486092, "UsedE1": 1.22287968442, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73426573427, "KS_gap": 1.0007684089664277, "DBScreen": 1, "KS_LUMO": -3.6468649947368936}


unique_id: abbc333586c0722b06478b2816b99910
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.5436457854052605, "E_LUMO": -2.433943536808215, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.5977221299099256, "E_gap": 4.163778593101711, "KS_HOMO": -5.055760505869883, "E_HOMO": -6.597722129909926, "LQual1": 0.13115707657, "E_opt_LUMO": -5.054076344504665, "LQual2": 0.0504531657451, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.59958071279, "KS_gap": 1.3894983152665583, "DBScreen": 1, "KS_LUMO": -3.666262190603325}


unique_id: 45324cbd81c1ea6174ee464ce87aeca6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.4922749714802421, "E_LUMO": -2.0656643195516153, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.2192301500597296, "E_gap": 4.153565830508114, "KS_HOMO": -4.827105632144437, "E_HOMO": -6.21923015005973, "LQual1": 0.228635602637, "E_opt_LUMO": -4.726955178579487, "LQual2": 0.103070404737, "UsedE1": 1.49217809868, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.21824686941, "KS_gap": 1.4137552227511634, "DBScreen": 1, "KS_LUMO": -3.4133504093932734}


unique_id: ebdd532742aab32ae68dd4e2e0a9554d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.5418476498000473, "E_LUMO": -2.3248348241536405, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 2.47465522770608, "E_gap": 4.1498204035524395, "KS_HOMO": -4.971443474460126, "E_HOMO": -6.47465522770608, "LQual1": 0.161289407233, "E_opt_LUMO": -4.932807577906033, "LQual2": 0.0651661234064, "UsedE1": 1.54228855721, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.4750499002, "KS_gap": 1.4145256349624882, "DBScreen": 1, "KS_LUMO": -3.556917839497638}


unique_id: f14c6a8fe93e221bd8206ea46ff5720f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.3393374369584308, "E_LUMO": -2.3554103240021504, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.6001637923029648, "E_gap": 3.2447534683008143, "KS_HOMO": -4.417566657238015, "E_HOMO": -5.600163792302965, "LQual1": 0.407537439786, "E_opt_LUMO": -4.260826355344534, "LQual2": 0.254710899866, "UsedE1": 1.33909287257, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6, "KS_gap": 0.943104284688201, "DBScreen": 1, "KS_LUMO": -3.474462372549814}


unique_id: 5393dca049d159ae8a5ff2a662475ae9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4203289967277897, "E_LUMO": -2.376717985232972, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "TiO2RP", "gpaw_setups": "0.9.11271", "E_c": 1.927571392486584, "E_gap": 3.550853407253612, "KS_HOMO": -4.881615376122562, "E_HOMO": -5.927571392486584, "LQual1": 0.313600914423, "E_opt_LUMO": -4.507242395758794, "LQual2": 0.162617248366, "UsedE1": 1.42038946163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.92846034215, "KS_gap": 1.3822235756170396, "DBScreen": 1, "KS_LUMO": -3.499391800505522}


unique_id: f101e45f62c92cc26a4f55e79941ccdc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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