# systems

unique_id: 35a39c9250a5d57a156592105630b1e5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3204431495197468, "E_LUMO": -2.499655000158441, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8587297191486414, "E_gap": 3.3590747189902004, "KS_HOMO": -4.5486550121444465, "E_HOMO": -5.858729719148641, "LQual1": 0.335005456708, "E_opt_LUMO": -4.5382865696288945, "LQual2": 0.180200515826, "UsedE1": 1.32055378062, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85907046477, "KS_gap": 1.0049884386657557, "DBScreen": 1, "KS_LUMO": -3.5436665734786907}


unique_id: 1f92828177ed6c64dbf008a8f958b099
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.314611837825396, "E_LUMO": -2.4628549124475967, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.759040110487831, "E_gap": 3.2961851980402344, "KS_HOMO": -4.535313744641526, "E_HOMO": -5.759040110487831, "LQual1": 0.365798802842, "E_opt_LUMO": -4.444428272662435, "LQual2": 0.207974319358, "UsedE1": 1.31495227996, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75886524823, "KS_gap": 1.0184635440535548, "DBScreen": 1, "KS_LUMO": -3.516850200587971}


unique_id: 3e62eb3ffdcc3abf636b18cff152f951
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.6875836156305013, "E_LUMO": -2.2089536152523124, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.376139710986422, "E_gap": 4.16718609573411, "KS_HOMO": -5.082790595450916, "E_HOMO": -6.376139710986422, "LQual1": 0.186042119586, "E_opt_LUMO": -4.688556095355921, "LQual2": 0.078317730987, "UsedE1": 1.68707482993, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.3754789272, "KS_gap": 1.6385878544961425, "DBScreen": 1, "KS_LUMO": -3.4442027409547737}


unique_id: bf52dbaa268e6b2e006f1ec5f19aea00
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3474479358169447, "E_LUMO": -2.525363609027522, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5817321949898542, "E_gap": 3.056368585962332, "KS_HOMO": -4.523131667178652, "E_HOMO": -5.581732194989854, "LQual1": 0.413316058908, "E_opt_LUMO": -4.2342842591729095, "LQual2": 0.261322411439, "UsedE1": 1.34782608696, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58163265306, "KS_gap": 0.9511853997624167, "DBScreen": 1, "KS_LUMO": -3.5719462674162354}


unique_id: 26d2ab70cecf671fb4b82c8619cc2162
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1690742216942454, "E_LUMO": -2.5965431718802847, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6595207576796156, "E_gap": 3.062977585799331, "KS_HOMO": -4.5490297378769435, "E_HOMO": -5.659520757679616, "LQual1": 0.393733670514, "E_opt_LUMO": -4.49044653598537, "LQual2": 0.237192783769, "UsedE1": 1.16870876532, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65997322624, "KS_gap": 0.8951197835840579, "DBScreen": 1, "KS_LUMO": -3.6539099542928857}


unique_id: a1ae49dfb197f914446cd1512ab9c121
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.2364826243491507, "E_LUMO": -2.2816839280000067, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6990483011624065, "E_gap": 3.4173643731623997, "KS_HOMO": -4.526062120996976, "E_HOMO": -5.6990483011624065, "LQual1": 0.382134182088, "E_opt_LUMO": -4.462565676813256, "LQual2": 0.224966091068, "UsedE1": 1.23629112662, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69863013699, "KS_gap": 0.9243285822119085, "DBScreen": 1, "KS_LUMO": -3.601733538785067}


unique_id: 2c5d25212182177677f4ea6a13cfde6c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.5991483195780347, "E_LUMO": -2.254563446639395, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0633817671080124, "E_gap": 3.8088183204686175, "KS_HOMO": -4.627217084481763, "E_HOMO": -6.063381767108012, "LQual1": 0.2727485339, "E_opt_LUMO": -4.464233447529978, "LQual2": 0.132195055543, "UsedE1": 1.6, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.06322795341, "KS_gap": 1.2337504921127591, "DBScreen": 1, "KS_LUMO": -3.3934665923690037}


unique_id: f49b7dd4363f3aef3691628dc105b398
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.3119301466956586, "E_LUMO": -2.4595556053138807, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6284443462679974, "E_gap": 3.1688887409541167, "KS_HOMO": -4.300699284053649, "E_HOMO": -5.628444346267997, "LQual1": 0.402047192384, "E_opt_LUMO": -4.316514199572339, "LQual2": 0.246740252745, "UsedE1": 1.31216931217, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62943495401, "KS_gap": 0.7977526344003363, "DBScreen": 1, "KS_LUMO": -3.5029466496533126}


unique_id: 8d99dd52d4f8699b4c3433367586639a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.6494421511528117, "E_LUMO": -2.319137642838882, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.301176839304617, "E_gap": 3.9820391964657347, "KS_HOMO": -5.061214843640525, "E_HOMO": -6.301176839304617, "LQual1": 0.205959274627, "E_opt_LUMO": -4.651734688151805, "LQual2": 0.089525845987, "UsedE1": 1.64893617021, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30055658627, "KS_gap": 1.6099220096974007, "DBScreen": 1, "KS_LUMO": -3.4512928339431244}


unique_id: d8f333c3b949156bba792f536f14f61c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2966902014813968, "E_LUMO": -2.426571536250208, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5133880287784223, "E_gap": 3.0868164925282144, "KS_HOMO": -4.233305505978084, "E_HOMO": -5.513388028778422, "LQual1": 0.431730344773, "E_opt_LUMO": -4.2166978272970255, "LQual2": 0.28515092933, "UsedE1": 1.29707112971, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51404151404, "KS_gap": 0.7475838471409246, "DBScreen": 1, "KS_LUMO": -3.4857216588371593}


unique_id: b6f737a3f84c7bf3fbb0899063a678c3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.1230671354724109, "E_LUMO": -2.1832843065046745, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.043005808959606, "E_gap": 2.8597215024549314, "KS_HOMO": -4.097856193933656, "E_HOMO": -5.043005808959606, "LQual1": 0.455558130256, "E_opt_LUMO": -3.919938673487195, "LQual2": 0.436821465221, "UsedE1": 1.1231884058, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.04289318755, "KS_gap": 0.6458862499739895, "DBScreen": 1, "KS_LUMO": -3.4519699439596665}


unique_id: eb1f98f92b323351f977631f33eaeec5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.701070918080859, "E_LUMO": -2.572436423728277, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.7207083255340194, "E_gap": 4.148271901805742, "KS_HOMO": -5.422976571320086, "E_HOMO": -6.720708325534019, "LQual1": 0.103644592158, "E_opt_LUMO": -5.0196374074531604, "LQual2": 0.0381144629225, "UsedE1": 1.70096021948, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.71929824561, "KS_gap": 1.6374328032816168, "DBScreen": 1, "KS_LUMO": -3.785543768038469}


unique_id: c1492ec2350100dc8c3d716ed83f68a1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.5738976285778108, "E_LUMO": -2.177545149447724, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7587032958799682, "E_gap": 3.5811581464322444, "KS_HOMO": -4.599061139501088, "E_HOMO": -5.758703295879968, "LQual1": 0.365798802842, "E_opt_LUMO": -4.184805667302157, "LQual2": 0.207974319358, "UsedE1": 1.57360406091, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75886524823, "KS_gap": 1.2542189425208492, "DBScreen": 1, "KS_LUMO": -3.3448421969802387}


unique_id: 3aadb5f9705375a658cb97dc72d4fca9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.5451465278875958, "E_LUMO": -2.304990206088519, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1251588261935694, "E_gap": 3.8201686201050506, "KS_HOMO": -4.617732807007335, "E_HOMO": -6.125158826193569, "LQual1": 0.254420633403, "E_opt_LUMO": -4.580012298305974, "LQual2": 0.119618733285, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.1269296741, "KS_gap": 1.080112101837221, "DBScreen": 1, "KS_LUMO": -3.537620705170114}


unique_id: 46edf533a9760acc52b0e784125d5bd1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "DThPCyanoAcryl", "project": "dssc", "E_1": 1.4141147722082223, "E_LUMO": -2.274383393016592, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.543854017241756, "E_gap": 3.269470624225164, "KS_HOMO": -4.244079523227133, "E_HOMO": -5.543854017241756, "LQual1": 0.424294050105, "E_opt_LUMO": -4.129739245033534, "LQual2": 0.274764614705, "UsedE1": 1.41391106043, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.54420921544, "KS_gap": 0.8871569658661471, "DBScreen": 1, "KS_LUMO": -3.3569225573609858}


unique_id: e95a37fd5f20d2895410b92ef807f917
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.6363677784626134, "E_LUMO": -2.3599333876425135, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5981335858845114, "E_gap": 4.238200198241998, "KS_HOMO": -5.328064654162465, "E_HOMO": -6.598133585884511, "LQual1": 0.13115707657, "E_opt_LUMO": -4.961765807421898, "LQual2": 0.0504531657451, "UsedE1": 1.63588390501, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.59958071279, "KS_gap": 1.7656350996505297, "DBScreen": 1, "KS_LUMO": -3.5624295545119353}


unique_id: 771de71759ba84fdcc11425cf1d4c731
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.7736098758786056, "E_LUMO": -2.50835644204642, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 3.131810548094677, "E_gap": 4.623454106048257, "KS_HOMO": -5.874113389976369, "E_HOMO": -7.131810548094677, "LQual1": 0.0390537322448, "E_opt_LUMO": -5.358200672216071, "LQual2": 0.012471998362, "UsedE1": 1.77396280401, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 3.13131313131, "KS_gap": 2.010996112743335, "DBScreen": 1, "KS_LUMO": -3.8631172772330338}


unique_id: cadbfb3755259f2100cf540c7ffe8024
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynFuA", "project": "dssc", "E_1": 1.4672798452442066, "E_LUMO": -2.142060213021068, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9940443033652855, "E_gap": 3.8519840903442173, "KS_HOMO": -4.5710288049901795, "E_HOMO": -5.9940443033652855, "LQual1": 0.293779989749, "E_opt_LUMO": -4.526764458121079, "LQual2": 0.147363833568, "UsedE1": 1.4674556213, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.99356913183, "KS_gap": 1.0784797838375049, "DBScreen": 1, "KS_LUMO": -3.4925490211526746}


unique_id: 3dcc649600113a24a00ed2a103a2a81a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.4636793933781291, "E_LUMO": -2.41106149554264, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0107670857214544, "E_gap": 3.5997055901788144, "KS_HOMO": -4.707893233974268, "E_HOMO": -6.010767085721454, "LQual1": 0.288817356279, "E_opt_LUMO": -4.547087692343325, "LQual2": 0.143709926471, "UsedE1": 1.4639905549, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.00972447326, "KS_gap": 1.0757109905245303, "DBScreen": 1, "KS_LUMO": -3.6321822434497375}


unique_id: 93eeac137b055f410bee8274193486ea
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPA", "project": "dssc", "E_1": 1.6661739801528483, "E_LUMO": -2.361123696815298, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.9972616291166787, "E_gap": 4.636137932301381, "KS_HOMO": -5.650635763503867, "E_HOMO": -6.997261629116679, "LQual1": 0.0565249487534, "E_opt_LUMO": -5.33108764896383, "LQual2": 0.0188720393419, "UsedE1": 1.66666666667, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.99516908213, "KS_gap": 1.860497979465892, "DBScreen": 1, "KS_LUMO": -3.7901377840379746}


unique_id: 6ba911ffb04855e8359d6de013bfc4d9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.127980351543556, "E_LUMO": -2.582894463449861, "R1": "MOTPA", "R2": "FPh", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3277145280628702, "E_gap": 2.744820064613009, "KS_HOMO": -4.209319857178062, "E_HOMO": -5.32771452806287, "LQual1": 0.469282383195, "E_opt_LUMO": -4.199734176519314, "LQual2": 0.353475601535, "UsedE1": 1.12829845314, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.32762312634, "KS_gap": 0.4306043842294658, "DBScreen": 1, "KS_LUMO": -3.778715472948596}


unique_id: b72c4656a47aceb98ef097dc5fb92cff
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "ThPCyanoAcryl", "project": "dssc", "E_1": 1.5861680025994929, "E_LUMO": -2.0978993060748508, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8656645123576254, "E_gap": 3.7677652062827747, "KS_HOMO": -4.627143684972786, "E_HOMO": -5.865664512357625, "LQual1": 0.333172635525, "E_opt_LUMO": -4.279496509758133, "LQual2": 0.178677260181, "UsedE1": 1.58567774936, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86466165414, "KS_gap": 1.2841772526379316, "DBScreen": 1, "KS_LUMO": -3.3429664323348547}


unique_id: 7a45c23b015bda57b7e892646209b77b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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