# systems

unique_id: f6b3690370fffd954df195e50d767459
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.6017643044773422, "E_LUMO": -1.4714323612929547, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5688290880661953, "E_gap": 4.0973967267732405, "KS_HOMO": -4.533384033644846, "E_HOMO": -5.568829088066195, "LQual1": 0.398645382132, "E_opt_LUMO": -3.967064783588853, "LQual2": 0.253975687003, "UsedE1": 1.60206718346, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.56962025316, "KS_gap": 1.7279557129015801, "DBScreen": 1, "KS_LUMO": -2.8054283207432658}


unique_id: add1c4966dbef03ec008f60f856b4084
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.5819503145357885, "E_LUMO": -1.6880335707861605, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.851024077510715, "E_gap": 4.1629905067245545, "KS_HOMO": -4.649447374348543, "E_HOMO": -5.851024077510715, "LQual1": 0.337765202872, "E_opt_LUMO": -4.2690737629749265, "LQual2": 0.182502166068, "UsedE1": 1.58163265306, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85074626866, "KS_gap": 1.578439997242461, "DBScreen": 1, "KS_LUMO": -3.0710073771060817}


unique_id: e6fdd50c4df6a213e044953c8b11429f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.4897898868113089, "E_LUMO": -1.6268525951523998, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.68275095928675, "E_gap": 4.05589836413435, "KS_HOMO": -4.583999496898444, "E_HOMO": -5.68275095928675, "LQual1": 0.386711824252, "E_opt_LUMO": -4.192961072475441, "LQual2": 0.229844043931, "UsedE1": 1.49038461538, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.68249660787, "KS_gap": 1.6102959360752624, "DBScreen": 1, "KS_LUMO": -2.973703560823181}


unique_id: a2033a588ce7f31ec05383f45dd02e76
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.598652635393023, "E_LUMO": -1.6441236674520496, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1598691386610653, "E_gap": 4.515745471209016, "KS_HOMO": -4.748588859594703, "E_HOMO": -6.159869138661065, "LQual1": 0.244852474258, "E_opt_LUMO": -4.561216503268042, "LQual2": 0.113343000181, "UsedE1": 1.59793814433, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16027874564, "KS_gap": 1.764548456882216, "DBScreen": 1, "KS_LUMO": -2.9840404027124867}


unique_id: bcc0d7d5376f781497d451dd1cea2042
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.6037316708525395, "E_LUMO": -1.5216553904978127, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6993057898855568, "E_gap": 4.177650399387744, "KS_HOMO": -4.5692292654390325, "E_HOMO": -5.699305789885557, "LQual1": 0.382134182088, "E_opt_LUMO": -4.095574119033017, "LQual2": 0.224966091068, "UsedE1": 1.60413971539, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69863013699, "KS_gap": 1.7282544600549912, "DBScreen": 1, "KS_LUMO": -2.8409748053840413}


unique_id: ac906ec665a15a543a8be8f758e5bd33
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.5817901171982385, "E_LUMO": -1.6586671041930003, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.056859397762878, "E_gap": 4.398192293569878, "KS_HOMO": -4.738585765229063, "E_HOMO": -6.056859397762878, "LQual1": 0.274737246143, "E_opt_LUMO": -4.4750692805646395, "LQual2": 0.133602064052, "UsedE1": 1.58163265306, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.05638474295, "KS_gap": 1.7465986271592664, "DBScreen": 1, "KS_LUMO": -2.9919871380697964}


unique_id: 9fbca5212c79d8bfb0585fd898ed01f0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.6374239518582954, "E_LUMO": -1.9379116578112416, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.6494500922964335, "E_gap": 4.711538434485192, "KS_HOMO": -5.190026759974786, "E_HOMO": -6.6494500922964335, "LQual1": 0.119455876547, "E_opt_LUMO": -5.012026140438138, "LQual2": 0.045084959858, "UsedE1": 1.63804491413, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.64957264957, "KS_gap": 1.8439151008529389, "DBScreen": 1, "KS_LUMO": -3.346111659121847}


unique_id: b376a7f6701a51b9e34529c38097c549
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.6162412095112586, "E_LUMO": -1.9610126893122697, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.448176954547648, "E_gap": 4.4871642652353785, "KS_HOMO": -5.1190721191605615, "E_HOMO": -6.448176954547648, "LQual1": 0.167304471391, "E_opt_LUMO": -4.83193574503639, "LQual2": 0.0682710181645, "UsedE1": 1.61668839635, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.45059288538, "KS_gap": 1.77167221376489, "DBScreen": 1, "KS_LUMO": -3.3473999053956716}


unique_id: 511600ab7ff24acb9b3b92f5ea9c9262
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.600275348608875, "E_LUMO": -1.6165311233445436, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.096974108803579, "E_gap": 4.480442985459035, "KS_HOMO": -4.70534806315814, "E_HOMO": -6.096974108803579, "LQual1": 0.262656461462, "E_opt_LUMO": -4.496698760194704, "LQual2": 0.125185458648, "UsedE1": 1.6, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.09813874788, "KS_gap": 1.7684800036611223, "DBScreen": 1, "KS_LUMO": -2.9368680594970176}


unique_id: 17ce324fe8d4b8cb412b25ed5a2bd229
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.60091978595392, "E_LUMO": -1.5662623623147738, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8603694642542905, "E_gap": 4.294107101939517, "KS_HOMO": -4.587604122136209, "E_HOMO": -5.8603694642542905, "LQual1": 0.335005456708, "E_opt_LUMO": -4.259449678300371, "LQual2": 0.180200515826, "UsedE1": 1.6, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85907046477, "KS_gap": 1.6974088876404085, "DBScreen": 1, "KS_LUMO": -2.890195234495801}


unique_id: 6342fc49dc1561e3430c5093895acb1d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.5963993918707047, "E_LUMO": -1.7956767768237114, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3296247726781303, "E_gap": 4.533947995854419, "KS_HOMO": -4.921834850311658, "E_HOMO": -6.32962477267813, "LQual1": 0.197825550045, "E_opt_LUMO": -4.733225380807426, "LQual2": 0.0848735424387, "UsedE1": 1.59588159588, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.33082706767, "KS_gap": 1.7556302987135393, "DBScreen": 1, "KS_LUMO": -3.1662045515981188}


unique_id: 399c0da9ac6717350b549e46801d6b58
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.6059621131113317, "E_LUMO": -1.8750166356851423, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.215606637026667, "E_gap": 4.340590001341525, "KS_HOMO": -4.742818975730337, "E_HOMO": -6.215606637026667, "LQual1": 0.22968718165, "E_opt_LUMO": -4.609644523915335, "LQual2": 0.103729694939, "UsedE1": 1.60621761658, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.21428571429, "KS_gap": 1.4896442471186369, "DBScreen": 1, "KS_LUMO": -3.2531747286117003}


unique_id: 5c616bd4df68f16ca7b8ed105488daf8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.4839919932953762, "E_LUMO": -1.7348041665577512, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0138896876131867, "E_gap": 4.2790855210554355, "KS_HOMO": -4.686994836092341, "E_HOMO": -6.013889687613187, "LQual1": 0.28786316887, "E_opt_LUMO": -4.52989769431781, "LQual2": 0.143002993568, "UsedE1": 1.48325358852, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.01298701299, "KS_gap": 1.621596798527202, "DBScreen": 1, "KS_LUMO": -3.0653980375651386}


unique_id: dbcae2161419115c906509d2e8281dfa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.630063420252327, "E_LUMO": -1.9401563290190325, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5527922820369895, "E_gap": 4.612635953017957, "KS_HOMO": -5.138888510955482, "E_HOMO": -6.5527922820369895, "LQual1": 0.142835957868, "E_opt_LUMO": -4.9227288617846625, "LQual2": 0.0559824802612, "UsedE1": 1.62943495401, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.55144032922, "KS_gap": 1.838057444583713, "DBScreen": 1, "KS_LUMO": -3.300831066371769}


unique_id: 93af1029615b42519524d3ee83d50fbf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.643441367785158, "E_LUMO": -2.089218524560124, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.8143504251775084, "E_gap": 4.725131900617384, "KS_HOMO": -5.359572756765082, "E_HOMO": -6.814350425177508, "LQual1": 0.0845678756778, "E_opt_LUMO": -5.17090905739235, "LQual2": 0.0300761557854, "UsedE1": 1.64238410596, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.81179138322, "KS_gap": 1.8354955590937405, "DBScreen": 1, "KS_LUMO": -3.524077197671341}


unique_id: e2c8abd86d3da5e9e25c19f4ad17a903
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.4415021067658245, "E_LUMO": -1.869806399056415, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6453175525547294, "E_gap": 3.7755111534983143, "KS_HOMO": -4.435372368410985, "E_HOMO": -5.6453175525547294, "LQual1": 0.398681081331, "E_opt_LUMO": -4.203815445788905, "LQual2": 0.24242381881, "UsedE1": 1.44186046512, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.64456233422, "KS_gap": 1.2826680353123598, "DBScreen": 1, "KS_LUMO": -3.1527043330986255}


unique_id: a493c63480642cc0139c4fab346ca9cc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.4995223869357233, "E_LUMO": -1.6977123827487048, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6958384690242383, "E_gap": 3.9981260862755335, "KS_HOMO": -4.381479480148368, "E_HOMO": -5.695838469024238, "LQual1": 0.382710054821, "E_opt_LUMO": -4.196316082088515, "LQual2": 0.22561375006, "UsedE1": 1.49939540508, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69630642955, "KS_gap": 1.3648838128719558, "DBScreen": 1, "KS_LUMO": -3.016595667276412}


unique_id: 1d7de2ce3cd5ca8490075ad9d6b0f343
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.524174526327215, "E_LUMO": -2.0147837705439997, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4290733251274332, "E_gap": 4.4142895545834335, "KS_HOMO": -5.10921024399972, "E_HOMO": -6.429073325127433, "LQual1": 0.172216735145, "E_opt_LUMO": -4.904898798800218, "LQual2": 0.0708310765516, "UsedE1": 1.52334152334, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.43137254902, "KS_gap": 1.6768119317956196, "DBScreen": 1, "KS_LUMO": -3.4323983122041004}


unique_id: cdb7b758b8e5a791ec18e8d85d951e23
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.600290059687154, "E_LUMO": -1.823811118207118, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.488101953180262, "E_gap": 4.664290834973144, "KS_HOMO": -5.015676884820409, "E_HOMO": -6.488101953180262, "LQual1": 0.157627049646, "E_opt_LUMO": -4.887811893493108, "LQual2": 0.0633050570354, "UsedE1": 1.6, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.48995983936, "KS_gap": 1.762971989476633, "DBScreen": 1, "KS_LUMO": -3.252704895343776}


unique_id: ecf9970881379574dcd470c0458a6c01
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.5983071161286944, "E_LUMO": -1.6735371739625862, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.077211375920797, "E_gap": 4.403674201958211, "KS_HOMO": -4.804539142198474, "E_HOMO": -6.077211375920797, "LQual1": 0.268691407243, "E_opt_LUMO": -4.4789042597921025, "LQual2": 0.12936191139, "UsedE1": 1.59793814433, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0770519263, "KS_gap": 1.7780094533262432, "DBScreen": 1, "KS_LUMO": -3.0265296888722313}


unique_id: 6a6861e45b2c3ecdbc527ba65de9b975
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.5842180967757713, "E_LUMO": -2.0313625555237422, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.5047465285698536, "E_gap": 4.473383973046111, "KS_HOMO": -5.003524554774314, "E_HOMO": -6.504746528569854, "LQual1": 0.153806356513, "E_opt_LUMO": -4.920528431794082, "LQual2": 0.0613985052209, "UsedE1": 1.58365261814, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.50505050505, "KS_gap": 1.3963162188326645, "DBScreen": 1, "KS_LUMO": -3.6072083359416496}


unique_id: 6a707c22ef8e43700129705b9ec04fbb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.487650230312056, "E_LUMO": -1.7546293129763626, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.141570126531292, "E_gap": 4.386940813554929, "KS_HOMO": -4.77782069715079, "E_HOMO": -6.141570126531292, "LQual1": 0.250101848055, "E_opt_LUMO": -4.653919896219236, "LQual2": 0.116781427439, "UsedE1": 1.48681055156, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.14162348877, "KS_gap": 1.6263092399332297, "DBScreen": 1, "KS_LUMO": -3.15151145721756}


unique_id: 8791b57976604062cf3936ae5d596515
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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