# systems

unique_id: a21c1b6a2daf479a4507a25e0b724c23
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.45953365667026, "E_LUMO": -1.898066302803727, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4992499457895292, "E_gap": 3.601183642985802, "KS_HOMO": -4.494376280760728, "E_HOMO": -5.499249945789529, "LQual1": 0.434786149467, "E_opt_LUMO": -4.039716289119269, "LQual2": 0.289974310975, "UsedE1": 1.45882352941, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.49939540508, "KS_gap": 1.4169948806616173, "DBScreen": 1, "KS_LUMO": -3.077381400099111}


unique_id: 3a220359d5d50f510842a429eeef4cfe
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3790363438268969, "E_LUMO": -1.9622963489902077, "R1": "TPA", "R2": "EthynPhM", "R3": "TPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.490943894475322, "E_gap": 3.5286475454851143, "KS_HOMO": -4.508271976280341, "E_HOMO": -5.490943894475322, "LQual1": 0.436718019452, "E_opt_LUMO": -4.111907550648425, "LQual2": 0.293023703374, "UsedE1": 1.37931034483, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.49038461538, "KS_gap": 1.3312018593768382, "DBScreen": 1, "KS_LUMO": -3.1770701169035025}


unique_id: a4cd7bed931bac462519c04f5b179de2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.4432503734595912, "E_LUMO": -2.0252823549527648, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.5893165282494692, "E_gap": 3.5640341732967045, "KS_HOMO": -4.581849791845369, "E_HOMO": -5.589316528249469, "LQual1": 0.410776825236, "E_opt_LUMO": -4.146066154789878, "LQual2": 0.258391873939, "UsedE1": 1.44353899884, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.58974358974, "KS_gap": 1.3220113681505081, "DBScreen": 1, "KS_LUMO": -3.2598384236948608}


unique_id: d47fc7215f370e5aa340e0f2690bfec8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.5096626279375869, "E_LUMO": -1.882380836008906, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.528025327029468, "E_gap": 3.645644491020562, "KS_HOMO": -4.5245147666943675, "E_HOMO": -5.528025327029468, "LQual1": 0.429146093453, "E_opt_LUMO": -4.018362699091881, "LQual2": 0.2810214741, "UsedE1": 1.51035322777, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.52709359606, "KS_gap": 1.4582590279140817, "DBScreen": 1, "KS_LUMO": -3.066255738780286}


unique_id: 50b3fdc7dc1663501c1070991e3a4ab5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3960134843893002, "E_LUMO": -1.8914664250422675, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2246170125329172, "E_gap": 3.3331505874906497, "KS_HOMO": -4.1791724344862935, "E_HOMO": -5.224617012532917, "LQual1": 0.404360705058, "E_opt_LUMO": -3.828603528143617, "LQual2": 0.330336608245, "UsedE1": 1.3963963964, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.22408687068, "KS_gap": 1.1054992005823894, "DBScreen": 1, "KS_LUMO": -3.073673233903904}


unique_id: bdd4afcf09d9691b072dcf6a71247bc9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.4090355559820864, "E_LUMO": -1.84864992160999, "R1": "MOTPA", "R2": "TMP", "R3": "MOTPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2070921874944815, "E_gap": 3.3584422658844915, "KS_HOMO": -4.177285377524052, "E_HOMO": -5.2070921874944815, "LQual1": 0.39248178868, "E_opt_LUMO": -3.798056631512395, "LQual2": 0.325063545947, "UsedE1": 1.40909090909, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.20740019474, "KS_gap": 1.161365838485258, "DBScreen": 1, "KS_LUMO": -3.0159195390387943}


unique_id: 713d92815a915c01a040b65db12b17f0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3531977614651396, "E_LUMO": -1.9973007948096893, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3932318232714351, "E_gap": 3.395931028461746, "KS_HOMO": -4.409126862566627, "E_HOMO": -5.393231823271435, "LQual1": 0.462099831847, "E_opt_LUMO": -4.0400340618062955, "LQual2": 0.331668427697, "UsedE1": 1.35371179039, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.39325842697, "KS_gap": 1.2363596957535918, "DBScreen": 1, "KS_LUMO": -3.172767166813035}


unique_id: 57e3d632b82e7b3be8eb945783fc54a3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.395005734378401, "E_LUMO": -1.8886136279235188, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2135833139255965, "E_gap": 3.3249696860020777, "KS_HOMO": -4.15821975991087, "E_HOMO": -5.2135833139255965, "LQual1": 0.40160694131, "E_opt_LUMO": -3.8185775795471955, "LQual2": 0.331001850015, "UsedE1": 1.39482564679, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.2133072407, "KS_gap": 1.097701011718963, "DBScreen": 1, "KS_LUMO": -3.060518748191907}


unique_id: 6813f9d7271f820bee6925ad56e73c93
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.4010032454580141, "E_LUMO": -1.8685163895427195, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.1921616102870303, "E_gap": 3.323645220744311, "KS_HOMO": -4.1449228019737525, "E_HOMO": -5.19216161028703, "LQual1": 0.39151759372, "E_opt_LUMO": -3.791158364829016, "LQual2": 0.328369594733, "UsedE1": 1.4011299435, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.19230769231, "KS_gap": 1.1116784031811684, "DBScreen": 1, "KS_LUMO": -3.033244398792584}


unique_id: cb0caa70bc79983cd189a6a5b05ae80e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3141503393737821, "E_LUMO": -1.8540369703164288, "R1": "MOTPA", "R2": "MOTPA", "R3": "MOTPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.0084437314517345, "E_gap": 3.1544067611353057, "KS_HOMO": -4.119188787363351, "E_HOMO": -5.0084437314517345, "LQual1": 0.3585780328, "E_opt_LUMO": -3.6942933920779524, "LQual2": 0.355686274471, "UsedE1": 1.31355932203, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.0081300813, "KS_gap": 1.1453528197124814, "DBScreen": 1, "KS_LUMO": -2.9738359676508694}


unique_id: 67e72157e07c7b738567350c677a8401
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.3449763600428923, "E_LUMO": -1.9116965891773816, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.137036701502666, "E_gap": 3.2253401123252843, "KS_HOMO": -4.163818661537995, "E_HOMO": -5.137036701502666, "LQual1": 0.396124760948, "E_opt_LUMO": -3.7920603414597736, "LQual2": 0.348525898543, "UsedE1": 1.34490238612, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.13657195234, "KS_gap": 1.1093373074433024, "DBScreen": 1, "KS_LUMO": -3.0544813540946927}


unique_id: 87894f1d7c9e95b1fd06bf0b8144517b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDThPA", "project": "dssc", "E_1": 1.311185056445538, "E_LUMO": -1.9629205892306345, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.132972043639711, "E_gap": 3.1700514544090765, "KS_HOMO": -4.173264311497988, "E_HOMO": -5.132972043639711, "LQual1": 0.403679965451, "E_opt_LUMO": -3.821786987194173, "LQual2": 0.356149905003, "UsedE1": 1.31078224101, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.13345521024, "KS_gap": 1.038186212622188, "DBScreen": 1, "KS_LUMO": -3.1350780988758}


unique_id: 555922d684cf8387664a0daf94edba9f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.4806760030916166, "E_LUMO": -1.8576729884467795, "R1": "Ph", "R2": "Ph", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.228059782855439, "E_gap": 4.37038679440866, "KS_HOMO": -4.8319541964960635, "E_HOMO": -6.228059782855439, "LQual1": 0.226446657494, "E_opt_LUMO": -4.7473837797638225, "LQual2": 0.1017183776, "UsedE1": 1.48148148148, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.22621184919, "KS_gap": 1.5973250948877182, "DBScreen": 1, "KS_LUMO": -3.2346291016083453}


unique_id: 6d31d1e0154e0de8e06cd9e3abe048eb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.4785574007356672, "E_LUMO": -2.0235245021600576, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.401759565335624, "E_gap": 4.378235063175566, "KS_HOMO": -4.995978601343921, "E_HOMO": -6.401759565335624, "LQual1": 0.179442609155, "E_opt_LUMO": -4.923202164599957, "LQual2": 0.0746712792935, "UsedE1": 1.47794994041, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.40310077519, "KS_gap": 1.5930509752248674, "DBScreen": 1, "KS_LUMO": -3.402927626119054}


unique_id: 70404e235494687f3a6488bfac022e39
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.3799055510768312, "E_LUMO": -1.9473236508808895, "R1": "Ph", "R2": "EthynPhM", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.0848773391427358, "E_gap": 4.137553688261846, "KS_HOMO": -4.7820753223224415, "E_HOMO": -6.084877339142736, "LQual1": 0.266660308107, "E_opt_LUMO": -4.7049717880659045, "LQual2": 0.127953938164, "UsedE1": 1.37931034483, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.08403361345, "KS_gap": 1.4841187095743469, "DBScreen": 1, "KS_LUMO": -3.2979566127480946}


unique_id: a9fd607bae61ba2ef68db123ceac8d30
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.467705895582185, "E_LUMO": -1.880887985877166, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.098353497345556, "E_gap": 4.21746551146839, "KS_HOMO": -4.813292018185455, "E_HOMO": -6.098353497345556, "LQual1": 0.262656461462, "E_opt_LUMO": -4.630647601763371, "LQual2": 0.125185458648, "UsedE1": 1.4674556213, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.09813874788, "KS_gap": 1.5850378767706683, "DBScreen": 1, "KS_LUMO": -3.2282541414147863}


unique_id: 6a74c132a9e67d5c17e68b351c7b92bd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.4850902740533911, "E_LUMO": -1.851531586602846, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1515613639620597, "E_gap": 4.300029777359214, "KS_HOMO": -4.786961361106211, "E_HOMO": -6.15156136396206, "LQual1": 0.246963451778, "E_opt_LUMO": -4.6664710899086685, "LQual2": 0.114718506632, "UsedE1": 1.48502994012, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.15277777778, "KS_gap": 1.6022279205758658, "DBScreen": 1, "KS_LUMO": -3.1847334405303456}


unique_id: 33fe81851100d9fd5167f2e7d82fe8ba
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.4788462642534341, "E_LUMO": -1.8703209548662016, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.035977909188091, "E_gap": 4.165656954321889, "KS_HOMO": -4.802422332611751, "E_HOMO": -6.035977909188091, "LQual1": 0.280898329185, "E_opt_LUMO": -4.557131644934657, "LQual2": 0.137957324576, "UsedE1": 1.47971360382, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.03612479475, "KS_gap": 1.5984435370807777, "DBScreen": 1, "KS_LUMO": -3.2039787955309738}


unique_id: f9f14b11e230e9ffd548452e5202539f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.4677079664733128, "E_LUMO": -1.8880254589196284, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9768749927195586, "E_gap": 4.08884953379993, "KS_HOMO": -4.798379983969607, "E_HOMO": -5.976874992719559, "LQual1": 0.298475456737, "E_opt_LUMO": -4.509167026246246, "LQual2": 0.150922670463, "UsedE1": 1.4674556213, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.97767145136, "KS_gap": 1.5884290954055365, "DBScreen": 1, "KS_LUMO": -3.2099508885640704}


unique_id: e90ba615bc0875c39955df6cfeba9149
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.4719011142836962, "E_LUMO": -1.7954593652051472, "R1": "Ph", "R2": "TMP", "R3": "Ph", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9118567912712479, "E_gap": 4.116397426066101, "KS_HOMO": -4.64608470660341, "E_HOMO": -5.911856791271248, "LQual1": 0.3191857109, "E_opt_LUMO": -4.439955676987552, "LQual2": 0.16705768256, "UsedE1": 1.47268408551, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.91063174114, "KS_gap": 1.4968592187354512, "DBScreen": 1, "KS_LUMO": -3.1492254878679584}


unique_id: ffdf6cfbf5958c47763c188c170ff670
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.4751035698383248, "E_LUMO": -2.0276717818678662, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 2.1651692469938553, "E_gap": 4.137497465125989, "KS_HOMO": -4.961149137316232, "E_HOMO": -6.165169246993855, "LQual1": 0.243762621682, "E_opt_LUMO": -4.6900656771555305, "LQual2": 0.112641921148, "UsedE1": 1.4744351962, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16404886562, "KS_gap": 1.5948339664589763, "DBScreen": 1, "KS_LUMO": -3.3663151708572556}


unique_id: fdb2502fe9f291bd1dbb70f1e6dcb4ac
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynPhA", "project": "dssc", "E_1": 1.3865161869600797, "E_LUMO": -1.9529155224673787, "R1": "DMP", "R2": "EthynPhM", "R3": "DMP", "xc": "PBE", "M": "ZnP", "gpaw_setups": "0.9.11271", "E_c": 1.9512779963829416, "E_gap": 3.998362473915563, "KS_HOMO": -4.753223440216013, "E_HOMO": -5.951277996382942, "LQual1": 0.305914295943, "E_opt_LUMO": -4.564761809422862, "LQual2": 0.156657724132, "UsedE1": 1.3870246085, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.95275590551, "KS_gap": 1.4895567664190845, "DBScreen": 1, "KS_LUMO": -3.2636666737969287}


unique_id: 3c589bceed62cb63c8e1b9a2d552473c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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