# systems

unique_id: 63ce52673c38a2bbf985165d3386e8f6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.3498617994121105, "E_LUMO": -1.9557402439882026, "R1": "DMP", "R2": "DTBP", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7828207918028056, "E_gap": 3.827080547814603, "KS_HOMO": -4.601371703856439, "E_HOMO": -5.782820791802806, "LQual1": 0.358809589661, "E_opt_LUMO": -4.432958992390695, "LQual2": 0.201396350326, "UsedE1": 1.34929270947, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.7816091954, "KS_gap": 1.4247780342845449, "DBScreen": 1, "KS_LUMO": -3.1765936695718944}


unique_id: d0132516919b65c54713ded351438455
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.3488346801765374, "E_LUMO": -1.8993833338067816, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6546289768571114, "E_gap": 3.75524564305033, "KS_HOMO": -4.570067711255297, "E_HOMO": -5.654628976857111, "LQual1": 0.395160790753, "E_opt_LUMO": -4.305794296680574, "LQual2": 0.238689864737, "UsedE1": 1.34929270947, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65554072096, "KS_gap": 1.4294437608812154, "DBScreen": 1, "KS_LUMO": -3.140623950374082}


unique_id: 2d591b51ec9cb0c1786c3435d8e5b4fa
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3369525291980153, "E_LUMO": -1.960153032798189, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7526052753205477, "E_gap": 3.7924522425223586, "KS_HOMO": -4.448989641708328, "E_HOMO": -5.752605275320548, "LQual1": 0.368176946474, "E_opt_LUMO": -4.415652746122532, "LQual2": 0.210217159761, "UsedE1": 1.33764832794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75141242938, "KS_gap": 1.2030947756157002, "DBScreen": 1, "KS_LUMO": -3.245894866092628}


unique_id: 8829e845cebfffa599f10a9d7575afc3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2208809673377345, "E_LUMO": -2.3147979879904597, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9366883747503607, "E_gap": 3.621890386759901, "KS_HOMO": -4.734034605235083, "E_HOMO": -5.936688374750361, "LQual1": 0.310745130037, "E_opt_LUMO": -4.715807407412626, "LQual2": 0.160384583245, "UsedE1": 1.22047244094, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9375, "KS_gap": 1.2111937699840158, "DBScreen": 1, "KS_LUMO": -3.522840835251067}


unique_id: 65697d33bbbbbbe1e4c845e79aa9b647
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.321901298923649, "E_LUMO": -1.9505102765152742, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5208970156633086, "E_gap": 3.5703867391480344, "KS_HOMO": -4.518568783620613, "E_HOMO": -5.520897015663309, "LQual1": 0.430434116011, "E_opt_LUMO": -4.19899571673966, "LQual2": 0.282906293991, "UsedE1": 1.32196162047, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52147239264, "KS_gap": 1.28852091610247, "DBScreen": 1, "KS_LUMO": -3.230047867518143}


unique_id: 3b5938fc94d1850019aa3303d6cbc168
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.274983740527091, "E_LUMO": -2.055207150376532, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5868713054479713, "E_gap": 3.5316641550714394, "KS_HOMO": -4.442638567487152, "E_HOMO": -5.586871305447971, "LQual1": 0.411412267649, "E_opt_LUMO": -4.31188756492088, "LQual2": 0.259123371802, "UsedE1": 1.27440904419, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58770806658, "KS_gap": 1.117290285152003, "DBScreen": 1, "KS_LUMO": -3.325348282335149}


unique_id: 53d49daaf4278e3d2083ce0faf01de63
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2980571246860109, "E_LUMO": -2.122808908856655, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7234066103108034, "E_gap": 3.6005977014541486, "KS_HOMO": -4.458621627216652, "E_HOMO": -5.723406610310803, "LQual1": 0.376492171561, "E_opt_LUMO": -4.425349485624793, "LQual2": 0.218608357681, "UsedE1": 1.29842931937, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72222222222, "KS_gap": 1.0592870322546024, "DBScreen": 1, "KS_LUMO": -3.3993345949620495}


unique_id: 95eb9212232f4c6f2c1af4b662fa7d9e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.313333752362496, "E_LUMO": -2.0075990107532107, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.448443259136866, "E_gap": 3.440844248383655, "KS_HOMO": -4.555961104135224, "E_HOMO": -5.448443259136866, "LQual1": 0.447538740227, "E_opt_LUMO": -4.13510950677437, "LQual2": 0.308946098092, "UsedE1": 1.31355932203, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44859813084, "KS_gap": 1.2970578457313353, "DBScreen": 1, "KS_LUMO": -3.2589032584038886}


unique_id: 1e3f487865754b914501d04dec1380e6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.3451224955587122, "E_LUMO": -1.7815821591118493, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4405891709917569, "E_gap": 3.6590070118799076, "KS_HOMO": -4.45666210782176, "E_HOMO": -5.440589170991757, "LQual1": 0.449868922507, "E_opt_LUMO": -4.095466675433045, "LQual2": 0.312368663128, "UsedE1": 1.34490238612, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44018583043, "KS_gap": 1.4235872843684838, "DBScreen": 1, "KS_LUMO": -3.0330748234532763}


unique_id: 2fa6a1d1dd0d8b5794a138fc10d0b999
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3007353911094697, "E_LUMO": -2.038592638884211, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5784823907911232, "E_gap": 3.5398897519069124, "KS_HOMO": -4.430877692120489, "E_HOMO": -5.578482390791123, "LQual1": 0.414576422371, "E_opt_LUMO": -4.2777469996816535, "LQual2": 0.262787958052, "UsedE1": 1.30115424974, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57760814249, "KS_gap": 1.135631829550126, "DBScreen": 1, "KS_LUMO": -3.2952458625703627}


unique_id: 70087893666499722efc59a20f9c30e2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2737722601660835, "E_LUMO": -2.0589480948658547, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.571394154544464, "E_gap": 3.5124460596786093, "KS_HOMO": -4.438660597828702, "E_HOMO": -5.571394154544464, "LQual1": 0.416411497128, "E_opt_LUMO": -4.297621894378381, "LQual2": 0.264958605834, "UsedE1": 1.27440904419, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57160963245, "KS_gap": 1.1161246967487148, "DBScreen": 1, "KS_LUMO": -3.322535901079987}


unique_id: dfab2a4e1728674ce53332a0e7dbe4ff
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.354850515622502, "E_LUMO": -1.9139783167362339, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6748534553177024, "E_gap": 3.7608751385814685, "KS_HOMO": -4.524572269018632, "E_HOMO": -5.674853455317702, "LQual1": 0.388765808546, "E_opt_LUMO": -4.3200029396952, "LQual2": 0.232005401874, "UsedE1": 1.35519125683, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67567567568, "KS_gap": 1.3473268807869823, "DBScreen": 1, "KS_LUMO": -3.17724538823165}


unique_id: 66ffb7553a65473613109aca3ec09d95
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.2818856362322322, "E_LUMO": -2.0020668306545986, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6059997102895522, "E_gap": 3.6039328796349537, "KS_HOMO": -4.508252362911826, "E_HOMO": -5.605999710289552, "LQual1": 0.405582623166, "E_opt_LUMO": -4.32411407405732, "LQual2": 0.252507891197, "UsedE1": 1.28231644261, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.60621761658, "KS_gap": 1.2848785886856118, "DBScreen": 1, "KS_LUMO": -3.223373774226214}


unique_id: f3ff0829573759dec9097ffb7644fa11
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.303311904916086, "E_LUMO": -2.0270345021074263, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5638758080718844, "E_gap": 3.536841305964458, "KS_HOMO": -4.423133350155927, "E_HOMO": -5.563875808071884, "LQual1": 0.418698624255, "E_opt_LUMO": -4.2605639031557985, "LQual2": 0.267764523414, "UsedE1": 1.30389064143, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.56368221942, "KS_gap": 1.1335320476107267, "DBScreen": 1, "KS_LUMO": -3.2896013025452007}


unique_id: ce58cee8a19e03f3ac88ea34387b0101
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.222575579168847, "E_LUMO": -2.120270578676468, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5721480310086235, "E_gap": 3.4518774523321554, "KS_HOMO": -4.4366378378681395, "E_HOMO": -5.5721480310086235, "LQual1": 0.416411497128, "E_opt_LUMO": -4.3495724518397765, "LQual2": 0.264958605834, "UsedE1": 1.22287968442, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57160963245, "KS_gap": 1.0614716460009235, "DBScreen": 1, "KS_LUMO": -3.375166191867216}


unique_id: 5adaea3458ab3e999f6ea61ff876b00c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.33759583844585, "E_LUMO": -1.977923545409908, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6754024037118143, "E_gap": 3.6974788583019063, "KS_HOMO": -4.655644861746774, "E_HOMO": -5.675402403711814, "LQual1": 0.388765808546, "E_opt_LUMO": -4.337806565265964, "LQual2": 0.232005401874, "UsedE1": 1.33764832794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67567567568, "KS_gap": 1.4225115251830576, "DBScreen": 1, "KS_LUMO": -3.2331333365637165}


unique_id: ac0caef1d10f4f8951dc53a24245db98
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2534179705572797, "E_LUMO": -2.1973799457622363, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6785529668680965, "E_gap": 3.4811730211058602, "KS_HOMO": -4.529260258695887, "E_HOMO": -5.6785529668680965, "LQual1": 0.388086053551, "E_opt_LUMO": -4.425134996310817, "LQual2": 0.231286769011, "UsedE1": 1.2537917088, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67794316644, "KS_gap": 1.0529631371179717, "DBScreen": 1, "KS_LUMO": -3.476297121577915}


unique_id: 7a677a11c37c94df541f4bad789f98ee
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1750990486568753, "E_LUMO": -2.1254689230620443, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4494518247441874, "E_gap": 3.323982901682143, "KS_HOMO": -4.433456117365157, "E_HOMO": -5.449451824744187, "LQual1": 0.447118523244, "E_opt_LUMO": -4.274352776087312, "LQual2": 0.308295433366, "UsedE1": 1.17535545024, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.45029239766, "KS_gap": 1.0759708023699268, "DBScreen": 1, "KS_LUMO": -3.3574853149952304}


unique_id: c23c6e3cddadaa0abad2b9fff792d46b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3106591029761603, "E_LUMO": -1.8585337535660074, "R1": "DTBP", "R2": "MOTPA", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4903200448181906, "E_gap": 3.631786291252183, "KS_HOMO": -4.31719164140961, "E_HOMO": -5.490320044818191, "LQual1": 0.436718019452, "E_opt_LUMO": -4.17966094184203, "LQual2": 0.293023703374, "UsedE1": 1.31078224101, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.49038461538, "KS_gap": 1.209403390662057, "DBScreen": 1, "KS_LUMO": -3.107788250747553}


unique_id: 95ba7a4a3f33d4b56da86dc931d0fb43
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.3775604350570347, "E_LUMO": -2.200020790074859, "R1": "FPh", "R2": "Ph", "R3": "FPh", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2292778353657923, "E_gap": 4.029257045290933, "KS_HOMO": -4.924819593972303, "E_HOMO": -6.229277835365792, "LQual1": 0.225334887813, "E_opt_LUMO": -4.8517174003087575, "LQual2": 0.101037256148, "UsedE1": 1.37777777778, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.23021582734, "KS_gap": 1.4467754662416796, "DBScreen": 1, "KS_LUMO": -3.478044127730623}


unique_id: 2728fcc19d1c2f5e5edb585a2b2fc678
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.2409526203138057, "E_LUMO": -2.4183845823927186, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0697996790654543, "E_gap": 3.6514150966727357, "KS_HOMO": -4.862373221321788, "E_HOMO": -6.069799679065454, "LQual1": 0.270719766651, "E_opt_LUMO": -4.8288470587516485, "LQual2": 0.130775113084, "UsedE1": 1.24124124124, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.07011686144, "KS_gap": 1.2546157397323259, "DBScreen": 1, "KS_LUMO": -3.6077574815894624}


unique_id: 11b2cc61aea85dcadeb82b9faea2fb4d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.323034999687593, "E_LUMO": -1.903842417890246, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.474585241072873, "E_gap": 3.570742823182627, "KS_HOMO": -4.470390752800303, "E_HOMO": -5.474585241072873, "LQual1": 0.440841462181, "E_opt_LUMO": -4.15155024138528, "LQual2": 0.298990056205, "UsedE1": 1.32337246531, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.4744351962, "KS_gap": 1.295762381833974, "DBScreen": 1, "KS_LUMO": -3.174628370966329}


unique_id: daf328069ce04442d473a72481fae05f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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