# systems

unique_id: d19320f87d62f1136fd11e34fe9c3455
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.064805992205379, "E_LUMO": -2.314509931160842, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.415148569351686, "E_gap": 3.100638638190844, "KS_HOMO": -4.441287989816493, "E_HOMO": -5.415148569351686, "LQual1": 0.456335744594, "E_opt_LUMO": -4.350342577146307, "LQual2": 0.322379122793, "UsedE1": 1.0643776824, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.41552511416, "KS_gap": 0.9745776406668285, "DBScreen": 1, "KS_LUMO": -3.4667103491496642}


unique_id: 184de93ed975c5a5c621bfa732eb3c54
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1324965497689163, "E_LUMO": -2.7190633332314746, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.970659990161721, "E_gap": 3.2515966569302464, "KS_HOMO": -4.738633790698263, "E_HOMO": -5.970659990161721, "LQual1": 0.300311600038, "E_opt_LUMO": -4.838163440392805, "LQual2": 0.152335480987, "UsedE1": 1.13242009132, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.97138314785, "KS_gap": 0.8812210101166467, "DBScreen": 1, "KS_LUMO": -3.8574127805816167}


unique_id: 5cb396cf249682c5a98062575efa7d2e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2920906618070376, "E_LUMO": -1.9828946898733193, "R1": "TMP", "R2": "EthynPhM", "R3": "TMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7237963308856479, "E_gap": 3.7409016410123286, "KS_HOMO": -4.666499613292918, "E_HOMO": -5.723796330885648, "LQual1": 0.376060779296, "E_opt_LUMO": -4.43170566907861, "LQual2": 0.218054597027, "UsedE1": 1.29166666667, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72461752434, "KS_gap": 1.3544426765847164, "DBScreen": 1, "KS_LUMO": -3.3120569367082013}


unique_id: cb2853b5f2e475ffe3e9ad2f35a0beba
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3375081771152963, "E_LUMO": -2.357377704943474, "R1": "FPh", "R2": "EthynPhM", "R3": "FPh", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.396605684428664, "E_gap": 4.03922797948519, "KS_HOMO": -5.165222046471141, "E_HOMO": -6.396605684428664, "LQual1": 0.180496480124, "E_opt_LUMO": -5.059097507313368, "LQual2": 0.0752553872774, "UsedE1": 1.33764832794, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.39845261122, "KS_gap": 1.4339985430372675, "DBScreen": 1, "KS_LUMO": -3.731223503433873}


unique_id: 45c4d3899538590e960e99fa2501a86f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3899899837672365, "E_LUMO": -2.155195146398569, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.3151504772275757, "E_gap": 4.159955330829007, "KS_HOMO": -4.97945028128928, "E_HOMO": -6.315150477227576, "LQual1": 0.202448816649, "E_opt_LUMO": -4.925160493460339, "LQual2": 0.0875101336483, "UsedE1": 1.39013452915, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.31343283582, "KS_gap": 1.487118868651085, "DBScreen": 1, "KS_LUMO": -3.492331412638195}


unique_id: ff8fae460eb831380a7d31c2fa7043ed
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.131199557711625, "E_LUMO": -2.4859357778772164, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7457014488963978, "E_gap": 3.2597656710191814, "KS_HOMO": -4.552261081174167, "E_HOMO": -5.745701448896398, "LQual1": 0.369756796203, "E_opt_LUMO": -4.614501891184773, "LQual2": 0.211715584923, "UsedE1": 1.13138686131, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74647887324, "KS_gap": 0.9186898543850579, "DBScreen": 1, "KS_LUMO": -3.6335712267891087}


unique_id: d0b1123bd9c5fb1c43c5f4f681c2684b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.4103543877251923, "E_LUMO": -2.3045262251612257, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.410459941959175, "E_gap": 4.105933716797949, "KS_HOMO": -5.189837303137154, "E_HOMO": -6.410459941959175, "LQual1": 0.177086443237, "E_opt_LUMO": -5.000105554233983, "LQual2": 0.0734051869548, "UsedE1": 1.41069397042, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.41245136187, "KS_gap": 1.5305084998752885, "DBScreen": 1, "KS_LUMO": -3.659328803261866}


unique_id: 91b9b8e68f8ec86ff03ecd18d560e846
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.164315578244782, "E_LUMO": -2.2383789237064775, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5194680579568285, "E_gap": 3.281089134250351, "KS_HOMO": -4.444180402630994, "E_HOMO": -5.5194680579568285, "LQual1": 0.430769769674, "E_opt_LUMO": -4.355152479712046, "LQual2": 0.283474300043, "UsedE1": 1.16431924883, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51960784314, "KS_gap": 1.0319019253498283, "DBScreen": 1, "KS_LUMO": -3.4122784772811654}


unique_id: 723a9ac320f37fb9955b7548f2972979
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1577664129911227, "E_LUMO": -2.638390823188388, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9065606233077688, "E_gap": 3.268169800119381, "KS_HOMO": -4.77872424200763, "E_HOMO": -5.906560623307769, "LQual1": 0.320049266037, "E_opt_LUMO": -4.748794210316646, "LQual2": 0.167767760423, "UsedE1": 1.15779645191, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.90769230769, "KS_gap": 0.9922366476212887, "DBScreen": 1, "KS_LUMO": -3.7864875943863416}


unique_id: 6b81ed8f4aa958213853b15f11275799
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynTPhEPhA", "project": "dssc", "E_1": 1.0931580930525797, "E_LUMO": -2.2207130059267683, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.522799257469046, "E_gap": 3.3020862515422778, "KS_HOMO": -4.55363994471227, "E_HOMO": -5.522799257469046, "LQual1": 0.430062959956, "E_opt_LUMO": -4.429641164416466, "LQual2": 0.282315523713, "UsedE1": 1.09347442681, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52334152334, "KS_gap": 1.175306569774968, "DBScreen": 1, "KS_LUMO": -3.3783333749373017}


unique_id: 10bf55709cd00517f817301366c3b4fb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.4339370606996908, "E_LUMO": -2.2795722866040933, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.510575937670069, "E_gap": 4.231003651065976, "KS_HOMO": -5.162986663879974, "E_HOMO": -6.510575937670069, "LQual1": 0.152515536891, "E_opt_LUMO": -5.076638876970378, "LQual2": 0.0607602219548, "UsedE1": 1.43352601156, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.51012145749, "KS_gap": 1.546314601446328, "DBScreen": 1, "KS_LUMO": -3.616672062433646}


unique_id: 4d8fe94cc2933cc6e82662389e6a8be0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.2313706749038147, "E_LUMO": -2.1068286636331095, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4876703387889165, "E_gap": 3.380841675155807, "KS_HOMO": -4.526950124402767, "E_HOMO": -5.4876703387889165, "LQual1": 0.437539204897, "E_opt_LUMO": -4.256299663885102, "LQual2": 0.294280400713, "UsedE1": 1.23138033764, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.48681055156, "KS_gap": 1.2247562771684954, "DBScreen": 1, "KS_LUMO": -3.302193847234271}


unique_id: fe3bc268d5c9566ff738e1d308d04e19
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1012849093017394, "E_LUMO": -2.6001806381320876, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7148126609624796, "E_gap": 3.114632022830392, "KS_HOMO": -4.548853521938221, "E_HOMO": -5.71481266096248, "LQual1": 0.378314948304, "E_opt_LUMO": -4.61352775166074, "LQual2": 0.220582022277, "UsedE1": 1.10124333925, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71507607192, "KS_gap": 0.813672815123399, "DBScreen": 1, "KS_LUMO": -3.735180706814822}


unique_id: 9a7af48e3540de3da36887e0856e4b3d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3856021322050083, "E_LUMO": -1.8831914949597603, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7353521375116543, "E_gap": 3.852160642551894, "KS_HOMO": -4.64822286204163, "E_HOMO": -5.735352137511654, "LQual1": 0.373653598257, "E_opt_LUMO": -4.349750005306646, "LQual2": 0.215453486092, "UsedE1": 1.38547486034, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73426573427, "KS_gap": 1.4401222250445382, "DBScreen": 1, "KS_LUMO": -3.2081006369970915}


unique_id: 188b49438c02a7fb52e48a43b0cdc79a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.1098356981252664, "E_LUMO": -2.2961338656933776, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.523942292694528, "E_gap": 3.2278084270011504, "KS_HOMO": -4.450357876045568, "E_HOMO": -5.523942292694528, "LQual1": 0.430062959956, "E_opt_LUMO": -4.414106594569262, "LQual2": 0.282315523713, "UsedE1": 1.11011638317, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52334152334, "KS_gap": 0.9729306257745969, "DBScreen": 1, "KS_LUMO": -3.477427250270971}


unique_id: 4f70bd39b22cebc4711f632c6bfdf4e7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.314821059754422, "E_LUMO": -2.0927955604479394, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.055822791166065, "E_gap": 3.963027230718126, "KS_HOMO": -4.772990229327703, "E_HOMO": -6.055822791166065, "LQual1": 0.274737246143, "E_opt_LUMO": -4.741001731411643, "LQual2": 0.133602064052, "UsedE1": 1.31495227996, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.05638474295, "KS_gap": 1.38284613494785, "DBScreen": 1, "KS_LUMO": -3.3901440943798526}


unique_id: 9fd766ce9ae164cf6c8cb3956efcfa9d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynTPhEPhA", "project": "dssc", "E_1": 1.026185038863332, "E_LUMO": -2.233030355287383, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.32126805200528, "E_gap": 3.088237696717897, "KS_HOMO": -4.3034371707589845, "E_HOMO": -5.32126805200528, "LQual1": 0.468027381774, "E_opt_LUMO": -4.295083013141948, "LQual2": 0.354040067826, "UsedE1": 1.02649006623, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.32196162047, "KS_gap": 0.9350415656064714, "DBScreen": 1, "KS_LUMO": -3.368395605152513}


unique_id: 388f5be2236a264b674d506be74aa5d4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.30630923552269, "E_LUMO": -2.2446884071702016, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.200099635707602, "E_gap": 3.9554112285374003, "KS_HOMO": -4.905631537021716, "E_HOMO": -6.200099635707602, "LQual1": 0.234113975574, "E_opt_LUMO": -4.893790400184912, "LQual2": 0.106484098568, "UsedE1": 1.30663856691, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.19858156028, "KS_gap": 1.3614553283200261, "DBScreen": 1, "KS_LUMO": -3.5441762087016895}


unique_id: ddd0ddfe75ee978ebb61a568ee82111d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.020990610496483, "E_LUMO": -2.549952310961089, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4383007158563714, "E_gap": 2.8883484048952823, "KS_HOMO": -4.516287478332957, "E_HOMO": -5.438300715856371, "LQual1": 0.450337100422, "E_opt_LUMO": -4.417310105359888, "LQual2": 0.31305691981, "UsedE1": 1.02057613169, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.43851508121, "KS_gap": 0.8672117346172601, "DBScreen": 1, "KS_LUMO": -3.6490757437156973}


unique_id: a5c32d213583de0b7980ff7f218039b3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3789301927465658, "E_LUMO": -2.0152232002782284, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.066089502245518, "E_gap": 4.0508663019672895, "KS_HOMO": -4.818405486921185, "E_HOMO": -6.066089502245518, "LQual1": 0.271735299873, "E_opt_LUMO": -4.687159309498952, "LQual2": 0.131484822519, "UsedE1": 1.37931034483, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.06666666667, "KS_gap": 1.4827254330677486, "DBScreen": 1, "KS_LUMO": -3.335680053853437}


unique_id: fbcf1d850b49083de671c4b1b99e8e1d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.3952558462179923, "E_LUMO": -1.979065979063762, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.1151726385979828, "E_gap": 4.136106659534221, "KS_HOMO": -4.7944608149913055, "E_HOMO": -6.115172638597983, "LQual1": 0.257705089119, "E_opt_LUMO": -4.7199167923799905, "LQual2": 0.121786437277, "UsedE1": 1.39482564679, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.11604095563, "KS_gap": 1.4970050023932755, "DBScreen": 1, "KS_LUMO": -3.29745581259803}


unique_id: 884211d1661c3e25d26c6cc3286f3b40
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.0184040968495083, "E_LUMO": -2.446983930246006, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2374455731371654, "E_gap": 2.7904616428911595, "KS_HOMO": -4.185023859035873, "E_HOMO": -5.237445573137165, "LQual1": 0.472425187878, "E_opt_LUMO": -4.219041476287657, "LQual2": 0.38175003085, "UsedE1": 1.01806239737, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.2375249501, "KS_gap": 0.6051622360254925, "DBScreen": 1, "KS_LUMO": -3.5798616230103804}


unique_id: 602f6e453f0a45abe2c815e2b22cd01d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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