# systems

unique_id: 918c29131b1e811c41b97879129927ed
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.1857930477201535, "E_LUMO": -2.5722998380539366, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6546371037114795, "E_gap": 3.082337265657543, "KS_HOMO": -4.5980681363075915, "E_HOMO": -5.6546371037114795, "LQual1": 0.395160790753, "E_opt_LUMO": -4.468844055991326, "LQual2": 0.238689864737, "UsedE1": 1.18546845124, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65554072096, "KS_gap": 0.8410885420553305, "DBScreen": 1, "KS_LUMO": -3.756979594252261}


unique_id: 15713a158a4be785cdbc7f20ff61f6dc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.4523387217018353, "E_LUMO": -2.264737729283297, "R1": "DTBP", "R2": "Ph", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.2093513456296705, "E_gap": 3.9446136163463734, "KS_HOMO": -5.002311113975989, "E_HOMO": -6.2093513456296705, "LQual1": 0.230793193358, "E_opt_LUMO": -4.757012623927835, "LQual2": 0.10441530764, "UsedE1": 1.45199063232, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.21033868093, "KS_gap": 1.5349113643985635, "DBScreen": 1, "KS_LUMO": -3.467399749577426}


unique_id: 900b02fec9cbd0c5c741fe529e096695
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.1618086043470157, "E_LUMO": -2.384627508434505, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4985682783491256, "E_gap": 3.1139407699146204, "KS_HOMO": -4.528548559809877, "E_HOMO": -5.498568278349126, "LQual1": 0.434786149467, "E_opt_LUMO": -4.33675967400211, "LQual2": 0.289974310975, "UsedE1": 1.16213683224, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.49939540508, "KS_gap": 0.8967111045799347, "DBScreen": 1, "KS_LUMO": -3.6318374552299426}


unique_id: 6146ad78550dc5a0b013d83f3b07a10d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.3882532076303278, "E_LUMO": -2.167229910763126, "R1": "TMP", "R2": "DTBP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7003803118836913, "E_gap": 3.533150401120565, "KS_HOMO": -4.573152462096485, "E_HOMO": -5.700380311883691, "LQual1": 0.381570047632, "E_opt_LUMO": -4.3121271042533635, "LQual2": 0.224326261874, "UsedE1": 1.38857782755, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.70096021948, "KS_gap": 1.2214100003796862, "DBScreen": 1, "KS_LUMO": -3.351742461716799}


unique_id: e7685211c19ab61c5f95027d62fda15c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.4351676071295287, "E_LUMO": -2.543188458456939, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3564484035000532, "E_gap": 3.8132599450431144, "KS_HOMO": -5.183978172724773, "E_HOMO": -6.356448403500053, "LQual1": 0.190802952327, "E_opt_LUMO": -4.9212807963705245, "LQual2": 0.0809373813903, "UsedE1": 1.43518518519, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.35741444867, "KS_gap": 1.4124642028057846, "DBScreen": 1, "KS_LUMO": -3.7715139699189884}


unique_id: 8bf171b4c14d6ae4368e1d7d4da27910
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.44464217351549, "E_LUMO": -2.414024774746963, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.3495678732801935, "E_gap": 3.9355430985332305, "KS_HOMO": -5.144677671353552, "E_HOMO": -6.3495678732801935, "LQual1": 0.19295136728, "E_opt_LUMO": -4.9049256997647035, "LQual2": 0.0821599370354, "UsedE1": 1.44522144522, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.34848484848, "KS_gap": 1.5134064957354862, "DBScreen": 1, "KS_LUMO": -3.631271175618066}


unique_id: 8de47fddb8472d3bd4972c89c05d4635
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 0.9730803358540925, "E_LUMO": -2.5207576018917734, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2760172317919114, "E_gap": 2.755259629900138, "KS_HOMO": -4.247779896202061, "E_HOMO": -5.276017231791911, "LQual1": 0.465722416876, "E_opt_LUMO": -4.302936895937819, "LQual2": 0.365066281616, "UsedE1": 0.973312401884, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.27572016461, "KS_gap": 0.6019156506419181, "DBScreen": 1, "KS_LUMO": -3.6458642455601433}


unique_id: ab5d55edac6ba8351d3b0d18d12fc8fc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.3200687948241239, "E_LUMO": -2.3206356225387026, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7274063512476232, "E_gap": 3.4067707287089206, "KS_HOMO": -4.553709042630591, "E_HOMO": -5.727406351247623, "LQual1": 0.375607507944, "E_opt_LUMO": -4.407337556423499, "LQual2": 0.217488863471, "UsedE1": 1.32055378062, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.72701949861, "KS_gap": 1.0624157414539126, "DBScreen": 1, "KS_LUMO": -3.4912933011766785}


unique_id: 37818729620c67d73fba31f6c11cd5f9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynTPhEPhA", "project": "dssc", "E_1": 1.043354797133361, "E_LUMO": -2.4881701873770226, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8852234149389915, "E_gap": 3.397053227561969, "KS_HOMO": -4.746120414255486, "E_HOMO": -5.8852234149389915, "LQual1": 0.326915639854, "E_opt_LUMO": -4.8418686178056305, "LQual2": 0.173476202439, "UsedE1": 1.04377104377, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.88449848024, "KS_gap": 1.078247758636354, "DBScreen": 1, "KS_LUMO": -3.6678726556191323}


unique_id: a7d67bb2a6209eb17524e6730851dbe7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.4183886069777145, "E_LUMO": -2.298014210393376, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8648980190387192, "E_gap": 3.5668838086453434, "KS_HOMO": -4.8579560131131485, "E_HOMO": -5.864898019038719, "LQual1": 0.333172635525, "E_opt_LUMO": -4.446509412061005, "LQual2": 0.178677260181, "UsedE1": 1.41876430206, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86466165414, "KS_gap": 1.355503045629952, "DBScreen": 1, "KS_LUMO": -3.5024529674831966}


unique_id: 1aee2a70f11bc6c2d65d1aa1b4aa10b4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.4223536826342524, "E_LUMO": -2.0512377446542587, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8416789126397362, "E_gap": 3.7904411679854775, "KS_HOMO": -4.599030710464588, "E_HOMO": -5.841678912639736, "LQual1": 0.34047871222, "E_opt_LUMO": -4.419325230005484, "LQual2": 0.184792075261, "UsedE1": 1.42201834862, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.84249628529, "KS_gap": 1.2004023131565318, "DBScreen": 1, "KS_LUMO": -3.3986283973080558}


unique_id: caf04a6f61e683991af3cf1f6616bb2b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynTPhEPhA", "project": "dssc", "E_1": 1.0733380264971402, "E_LUMO": -2.471779418856613, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8908387311794286, "E_gap": 3.4190593123228155, "KS_HOMO": -4.762219051073028, "E_HOMO": -5.890838731179429, "LQual1": 0.325383732658, "E_opt_LUMO": -4.817500704682288, "LQual2": 0.172138490826, "UsedE1": 1.07359307359, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.89024390244, "KS_gap": 1.1180624712821934, "DBScreen": 1, "KS_LUMO": -3.644156579790834}


unique_id: cbe2bb4a2d5c95ba1bd29c6af562804d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.42295301664808, "E_LUMO": -2.2764550066851825, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0785555969365532, "E_gap": 3.8021005902513707, "KS_HOMO": -4.987909039034219, "E_HOMO": -6.078555596936553, "LQual1": 0.268691407243, "E_opt_LUMO": -4.655602580288473, "LQual2": 0.12936191139, "UsedE1": 1.42365097589, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0770519263, "KS_gap": 1.5184007212159445, "DBScreen": 1, "KS_LUMO": -3.469508317818274}


unique_id: 84bf9fe8d43f82705af60e33fcf6c7f4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.1642972057743464, "E_LUMO": -2.5051417268468867, "R1": "TPA", "R2": "TPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.445603079756438, "E_gap": 2.9404613529095514, "KS_HOMO": -4.568381759288102, "E_HOMO": -5.445603079756438, "LQual1": 0.448467461368, "E_opt_LUMO": -4.281305873982092, "LQual2": 0.310310549882, "UsedE1": 1.16431924883, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44522144522, "KS_gap": 0.9227300227688606, "DBScreen": 1, "KS_LUMO": -3.6456517365192416}


unique_id: 76a43b41887adb63e7c01dfef57c5264
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.2511466523648096, "E_LUMO": -2.2799119442354367, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5263047918433585, "E_gap": 3.246392847607922, "KS_HOMO": -4.282997873944245, "E_HOMO": -5.5263047918433585, "LQual1": 0.429146093453, "E_opt_LUMO": -4.275158139478549, "LQual2": 0.2810214741, "UsedE1": 1.25126135217, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52709359606, "KS_gap": 0.8521703545739894, "DBScreen": 1, "KS_LUMO": -3.4308275193702555}


unique_id: ed7fadc9af18af1b220ddb033f24acd9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.2607563998633395, "E_LUMO": -2.3837301223296663, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7420916995590687, "E_gap": 3.3583615772294024, "KS_HOMO": -4.511686369542703, "E_HOMO": -5.742091699559069, "LQual1": 0.371342255483, "E_opt_LUMO": -4.481335299695729, "LQual2": 0.213222327342, "UsedE1": 1.26016260163, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74157303371, "KS_gap": 0.9618149053350438, "DBScreen": 1, "KS_LUMO": -3.5498714642076594}


unique_id: 3a18005a6f22d4ca55eee802ac97fd6e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.3908473910548764, "E_LUMO": -2.472269732400264, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1234780433059086, "E_gap": 3.651208310905645, "KS_HOMO": -4.744075915463371, "E_HOMO": -6.123478043305909, "LQual1": 0.255530006377, "E_opt_LUMO": -4.732630652251032, "LQual2": 0.1203463901, "UsedE1": 1.39013452915, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.12328767123, "KS_gap": 1.0406948942770207, "DBScreen": 1, "KS_LUMO": -3.7033810211863507}


unique_id: d1fe95aa42a61e46ece1b75ba64720f7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.4118809752585548, "E_LUMO": -2.058601235864103, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7834096639359132, "E_gap": 3.7248084280718103, "KS_HOMO": -4.5974625603958446, "E_HOMO": -5.783409663935913, "LQual1": 0.358055049934, "E_opt_LUMO": -4.371528688677358, "LQual2": 0.200684080406, "UsedE1": 1.41230068337, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.78417266187, "KS_gap": 1.2051939454952052, "DBScreen": 1, "KS_LUMO": -3.3922686149006394}


unique_id: d163234a2ef95faf68bb8d78d8630fea
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.1654053923077754, "E_LUMO": -2.4127208602728842, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6988491327410884, "E_gap": 3.286128272468204, "KS_HOMO": -4.4913452315279905, "E_HOMO": -5.698849132741088, "LQual1": 0.382134182088, "E_opt_LUMO": -4.533443740433313, "LQual2": 0.224966091068, "UsedE1": 1.16541353383, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69863013699, "KS_gap": 0.943593512164977, "DBScreen": 1, "KS_LUMO": -3.5477517193630135}


unique_id: 886df7b563ee9bd0b2882082bad4f080
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.4036272582029596, "E_LUMO": -2.2054071028783255, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8685604455396287, "E_gap": 3.663153342661303, "KS_HOMO": -4.592878103940791, "E_HOMO": -5.868560445539629, "LQual1": 0.332264281211, "E_opt_LUMO": -4.464933187336669, "LQual2": 0.177922163487, "UsedE1": 1.40430351076, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.86746987952, "KS_gap": 1.1982877511156533, "DBScreen": 1, "KS_LUMO": -3.3945903528251375}


unique_id: 40bde68c02c8e9a7d680c9ae4821dedf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.1778914498906943, "E_LUMO": -2.3651695039789047, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.630668636144378, "E_gap": 3.2654991321654734, "KS_HOMO": -4.476538889690641, "E_HOMO": -5.630668636144378, "LQual1": 0.402366100558, "E_opt_LUMO": -4.452777186253684, "LQual2": 0.246611480987, "UsedE1": 1.17758784425, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63157894737, "KS_gap": 0.9767190644164554, "DBScreen": 1, "KS_LUMO": -3.4998198252741854}


unique_id: 9c45505a7267c24f9d74720bdad09d50
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.4764372895070892, "E_LUMO": -2.5188422602452647, "R1": "FPh", "R2": "DTBP", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.4834220875291066, "E_gap": 3.964579827283842, "KS_HOMO": -5.282791503570438, "E_HOMO": -6.483422087529107, "LQual1": 0.158860409767, "E_opt_LUMO": -5.0069847980220175, "LQual2": 0.063928503608, "UsedE1": 1.47619047619, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.48496993988, "KS_gap": 1.5431504540481842, "DBScreen": 1, "KS_LUMO": -3.739641049522254}


unique_id: 7e21cc869085cb247baaa981f09a3399
username: krbt
calculator: gpaw
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