# systems

unique_id: 7c117ae332293f4fbf204e88b9e52a88
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.3115396920529747, "E_LUMO": -2.197095587052331, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0176593784924535, "E_gap": 3.8205637914401223, "KS_HOMO": -4.844939108121832, "E_HOMO": -6.0176593784924535, "LQual1": 0.286879725649, "E_opt_LUMO": -4.706119686439479, "LQual2": 0.142283089737, "UsedE1": 1.31216931217, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.0162601626, "KS_gap": 1.39553893662525, "DBScreen": 1, "KS_LUMO": -3.4494001714965816}


unique_id: 82571422cb4da4001dc9f55af4e48770
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.3268527488451127, "E_LUMO": -2.1772994135205863, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9136684957288708, "E_gap": 3.7363690822082845, "KS_HOMO": -4.735784843228864, "E_HOMO": -5.913668495728871, "LQual1": 0.318303688309, "E_opt_LUMO": -4.586815746883758, "LQual2": 0.166339346793, "UsedE1": 1.32620320856, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91358024691, "KS_gap": 1.3974355043388775, "DBScreen": 1, "KS_LUMO": -3.3383493388899868}


unique_id: 23a9b0f40a74e60fffc5a94190b0a27f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.157168544283195, "E_LUMO": -2.381527698910645, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5722782379040154, "E_gap": 3.1907505389933704, "KS_HOMO": -4.473523542999705, "E_HOMO": -5.572278237904015, "LQual1": 0.416411497128, "E_opt_LUMO": -4.4151096936208205, "LQual2": 0.264958605834, "UsedE1": 1.15671641791, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57160963245, "KS_gap": 0.8992309344900336, "DBScreen": 1, "KS_LUMO": -3.5742926085096713}


unique_id: 1c0d0cc001f77c31e94d78bf5848feb2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.1242757320372903, "E_LUMO": -2.3925732362649796, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5578887124962648, "E_gap": 3.165315476231285, "KS_HOMO": -4.458964813643261, "E_HOMO": -5.557888712496265, "LQual1": 0.420385684904, "E_opt_LUMO": -4.433612980458975, "LQual2": 0.269860488052, "UsedE1": 1.12420670898, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.55778894472, "KS_gap": 0.8709933480241729, "DBScreen": 1, "KS_LUMO": -3.587971465619088}


unique_id: b1956476825af023ce009e7f61e1e927
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.0749667651076606, "E_LUMO": -2.4294411753421628, "R1": "DTA", "R2": "EthynPhM", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5509452972710278, "E_gap": 3.121504121928865, "KS_HOMO": -4.457199027462148, "E_HOMO": -5.550945297271028, "LQual1": 0.42264008523, "E_opt_LUMO": -4.475978532163367, "LQual2": 0.272671022729, "UsedE1": 1.07452339688, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.55, "KS_gap": 0.845265835790808, "DBScreen": 1, "KS_LUMO": -3.61193319167134}


unique_id: 9a6fbeaea3f786648ff9649cb0dd961f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.1703040052990445, "E_LUMO": -2.3987310977692005, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.612569689132215, "E_gap": 3.2138385913630145, "KS_HOMO": -4.622084272952321, "E_HOMO": -5.612569689132215, "LQual1": 0.403675823906, "E_opt_LUMO": -4.44226568383317, "LQual2": 0.250344119826, "UsedE1": 1.16981132075, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.61248374512, "KS_gap": 1.0047340575446966, "DBScreen": 1, "KS_LUMO": -3.6173502154076247}


unique_id: e3475a6f58deeb29bba92b77d483cc9b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.4058605077570974, "E_LUMO": -2.142959255942401, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0735242804140626, "E_gap": 3.9305650244716617, "KS_HOMO": -4.8413218040011525, "E_HOMO": -6.073524280414063, "LQual1": 0.269710604053, "E_opt_LUMO": -4.667663772656965, "LQual2": 0.13007011389, "UsedE1": 1.40589569161, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.07357859532, "KS_gap": 1.4967080171016507, "DBScreen": 1, "KS_LUMO": -3.344613786899502}


unique_id: ca1b97badf66eed9f94b30a72a33df52
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.3894831969469124, "E_LUMO": -2.162387267272038, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0086272826239338, "E_gap": 3.8462400153518956, "KS_HOMO": -4.863217726769945, "E_HOMO": -6.008627282623934, "LQual1": 0.288817356279, "E_opt_LUMO": -4.619144085677021, "LQual2": 0.143709926471, "UsedE1": 1.39013452915, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.00972447326, "KS_gap": 1.483073444776577, "DBScreen": 1, "KS_LUMO": -3.3801442819933682}


unique_id: 7a7aa920f432f077490b314779f70190
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.0243208618614972, "E_LUMO": -2.4533126775720575, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4293548997992502, "E_gap": 2.9760422222271927, "KS_HOMO": -4.462815155804954, "E_HOMO": -5.42935489979925, "LQual1": 0.452888323403, "E_opt_LUMO": -4.405034037937753, "LQual2": 0.317021826382, "UsedE1": 1.02394715111, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.42857142857, "KS_gap": 0.8545436233007733, "DBScreen": 1, "KS_LUMO": -3.6082715325041805}


unique_id: 2f9ca423c6d8bc4228b0a49c55d2ee9b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.1802213214917856, "E_LUMO": -2.3312044336443023, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7378505633704435, "E_gap": 3.4066461297261412, "KS_HOMO": -4.622408383420759, "E_HOMO": -5.7378505633704435, "LQual1": 0.372895241182, "E_opt_LUMO": -4.557629241878658, "LQual2": 0.214715485648, "UsedE1": 1.17982873454, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73669467787, "KS_gap": 1.0331361055662338, "DBScreen": 1, "KS_LUMO": -3.5892722778545254}


unique_id: 8a4ecbfe4ccba05683739edd6d96e5c5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.3122756956720423, "E_LUMO": -2.137912894512624, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7128995608858304, "E_gap": 3.5749866663732064, "KS_HOMO": -4.666183485165927, "E_HOMO": -5.71289956088583, "LQual1": 0.378891573514, "E_opt_LUMO": -4.400623865213788, "LQual2": 0.221223789697, "UsedE1": 1.31216931217, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71270718232, "KS_gap": 1.3636042349520543, "DBScreen": 1, "KS_LUMO": -3.302579250213873}


unique_id: b8fe742c9cae23e6e9647f54e7849147
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.4007485459662803, "E_LUMO": -2.1494269977454223, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9646387989222376, "E_gap": 3.8152118011768152, "KS_HOMO": -4.848977108167144, "E_HOMO": -5.964638798922238, "LQual1": 0.302161447344, "E_opt_LUMO": -4.563890252955957, "LQual2": 0.153761188124, "UsedE1": 1.4011299435, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.96513470681, "KS_gap": 1.494955527866178, "DBScreen": 1, "KS_LUMO": -3.3540215803009663}


unique_id: 802aa7400d547389a1c6b3f1eed24273
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.0972660396209903, "E_LUMO": -2.3808599990363746, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.4300795318060864, "E_gap": 3.049219532769712, "KS_HOMO": -4.480581251750633, "E_HOMO": -5.430079531806086, "LQual1": 0.452472802773, "E_opt_LUMO": -4.332813492185096, "LQual2": 0.316366064519, "UsedE1": 1.09734513274, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.43021914648, "KS_gap": 0.9282905821925547, "DBScreen": 1, "KS_LUMO": -3.552290669558078}


unique_id: 42462fa4cc31e9abb6f73ad3060adfe6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.198455512278315, "E_LUMO": -2.2642313502926754, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5322557335064175, "E_gap": 3.268024383213742, "KS_HOMO": -4.555878425506685, "E_HOMO": -5.5322557335064175, "LQual1": 0.427581675135, "E_opt_LUMO": -4.333800221228103, "LQual2": 0.278962560632, "UsedE1": 1.19806763285, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.53275648949, "KS_gap": 1.0698615789473633, "DBScreen": 1, "KS_LUMO": -3.4860168465593215}


unique_id: 6c708274d0ba6fecfe3a407a9f474d30
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.3866515950804796, "E_LUMO": -2.08509297118394, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8382860811004775, "E_gap": 3.7531931099165377, "KS_HOMO": -4.684302159118605, "E_HOMO": -5.8382860811004775, "LQual1": 0.342275713369, "E_opt_LUMO": -4.451634486019998, "LQual2": 0.186319440745, "UsedE1": 1.3870246085, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83703703704, "KS_gap": 1.3758530318504647, "DBScreen": 1, "KS_LUMO": -3.3084491272681404}


unique_id: 14d520ad89c7bf62a729e7994d0a43c1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.2437643618969787, "E_LUMO": -2.2454854062495997, "R1": "DTBP", "R2": "EthynPhM", "R3": "DTBP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8463281167140622, "E_gap": 3.6008427104644625, "KS_HOMO": -4.720091261889712, "E_HOMO": -5.846328116714062, "LQual1": 0.339581028309, "E_opt_LUMO": -4.6025637548170835, "LQual2": 0.18403100889, "UsedE1": 1.24373119358, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.84523809524, "KS_gap": 1.3117408562049144, "DBScreen": 1, "KS_LUMO": -3.4083504056847973}


unique_id: 5e53027294329683cacfc6f4b043db06
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.136933829276245, "E_LUMO": -2.367819536117395, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5312353897274988, "E_gap": 3.163415853610104, "KS_HOMO": -4.4438450793671604, "E_HOMO": -5.531235389727499, "LQual1": 0.428108495412, "E_opt_LUMO": -4.394301560451254, "LQual2": 0.279651517164, "UsedE1": 1.13657195234, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.53086419753, "KS_gap": 0.8765481685803604, "DBScreen": 1, "KS_LUMO": -3.5672969107868}


unique_id: c60c68f41ce2156ff1a33c46a9b6a820
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.3070507598920358, "E_LUMO": -2.362389596777689, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.830350376251431, "E_gap": 3.467960779473742, "KS_HOMO": -4.92678162033735, "E_HOMO": -5.830350376251431, "LQual1": 0.344069861704, "E_opt_LUMO": -4.523299616359395, "LQual2": 0.187851045463, "UsedE1": 1.30663856691, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83161004431, "KS_gap": 1.3757678578343588, "DBScreen": 1, "KS_LUMO": -3.5510137625029907}


unique_id: 5bdb8307090211e4ddc40005211dc10e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.38926250426357, "E_LUMO": -2.1598808646836005, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.910212194336168, "E_gap": 3.7503313296525675, "KS_HOMO": -4.838840162940723, "E_HOMO": -5.910212194336168, "LQual1": 0.3191857109, "E_opt_LUMO": -4.520949690072598, "LQual2": 0.16705768256, "UsedE1": 1.38857782755, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91063174114, "KS_gap": 1.483891806210119, "DBScreen": 1, "KS_LUMO": -3.3549483567306044}


unique_id: 29b60f4b3ce9251b0d6c2d912f2fd848
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.2122289612179884, "E_LUMO": -2.1278113371716927, "R1": "TMP", "R2": "MOTPA", "R3": "TMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3980905568465687, "E_gap": 3.270279219674876, "KS_HOMO": -4.296624552549421, "E_HOMO": -5.398090556846569, "LQual1": 0.460883925517, "E_opt_LUMO": -4.18586159562858, "LQual2": 0.329680678979, "UsedE1": 1.21212121212, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.39797068771, "KS_gap": 1.0263944998052388, "DBScreen": 1, "KS_LUMO": -3.270230052744182}


unique_id: 85b19aad237f47aa54be81cd574e79c1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.1582219883505331, "E_LUMO": -2.2451712069953373, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2820128710031895, "E_gap": 3.036841664007852, "KS_HOMO": -4.3332571693182445, "E_HOMO": -5.2820128710031895, "LQual1": 0.464839776995, "E_opt_LUMO": -4.123790882652656, "LQual2": 0.362500051898, "UsedE1": 1.15779645191, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.28231644261, "KS_gap": 0.9810501739702464, "DBScreen": 1, "KS_LUMO": -3.352206995347998}


unique_id: 6135e361415a628c76d97004c9ce8281
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhEPhA", "project": "dssc", "E_1": 1.39401322994388, "E_LUMO": -2.285562636675081, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "TiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0789797216972374, "E_gap": 3.7934170850221562, "KS_HOMO": -4.987878096904628, "E_HOMO": -6.078979721697237, "LQual1": 0.267664341148, "E_opt_LUMO": -4.684966491753357, "LQual2": 0.128651570423, "UsedE1": 1.39325842697, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.08053691275, "KS_gap": 1.486149973890556, "DBScreen": 1, "KS_LUMO": -3.5017281230140718}


unique_id: 37f38859d0794484184a1bb120ef921c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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