# systems

unique_id: 1013dc0a9367a3d75e2657ea19ed3a80
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3727775911154367, "E_LUMO": -2.053060818579297, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.7829042493519864, "E_gap": 3.7298434307726893, "KS_HOMO": -4.638517123115604, "E_HOMO": -5.782904249351986, "LQual1": 0.358055049934, "E_opt_LUMO": -4.41012665823655, "LQual2": 0.200684080406, "UsedE1": 1.37320044297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.78417266187, "KS_gap": 1.4505841157467732, "DBScreen": 1, "KS_LUMO": -3.187933007368831}


unique_id: c9e0a61bbb3ca02791e16a65cf6b00e1
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4037237275506413, "E_LUMO": -2.2810390737771513, "R1": "FPh", "R2": "DTA", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.9331123868690838, "E_gap": 3.6520733130919325, "KS_HOMO": -4.6644692050825745, "E_HOMO": -5.933112386869084, "LQual1": 0.311693629679, "E_opt_LUMO": -4.5293886593184425, "LQual2": 0.161125497277, "UsedE1": 1.40430351076, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.9344773791, "KS_gap": 1.2163029040685585, "DBScreen": 1, "KS_LUMO": -3.448166301014016}


unique_id: 930cfdcd86f350089e3435c84233fb8f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.2901028607411718, "E_LUMO": -2.137187146917995, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.4134918298598222, "E_gap": 3.276304682941827, "KS_HOMO": -4.429408166179005, "E_HOMO": -5.413491829859822, "LQual1": 0.456769324172, "E_opt_LUMO": -4.1233889691186505, "LQual2": 0.323053788144, "UsedE1": 1.29032258065, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.41391106043, "KS_gap": 1.22077619908642, "DBScreen": 1, "KS_LUMO": -3.208631967092585}


unique_id: cd7296315d1c785c6486255d50e2ce2c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.1539211058380943, "E_LUMO": -2.2749856373879993, "R1": "DTA", "R2": "DTA", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.4340205528422985, "E_gap": 3.159034915454299, "KS_HOMO": -4.438055738699958, "E_HOMO": -5.4340205528422985, "LQual1": 0.451728592825, "E_opt_LUMO": -4.280099447004204, "LQual2": 0.315117123221, "UsedE1": 1.15348837209, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.43352601156, "KS_gap": 0.9923790820766882, "DBScreen": 1, "KS_LUMO": -3.44567665662327}


unique_id: 7854f83771415fb55bd35d355ea82698
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.2044145738111638, "E_LUMO": -2.1262575579626173, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.1787761478569792, "E_gap": 3.052518589894362, "KS_HOMO": -4.238607946707594, "E_HOMO": -5.178776147856979, "LQual1": 0.469094871658, "E_opt_LUMO": -3.9743615740458154, "LQual2": 0.397974036277, "UsedE1": 1.20388349515, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.17870722433, "KS_gap": 1.0488761063542524, "DBScreen": 1, "KS_LUMO": -3.1897318403533417}


unique_id: 29337ab05e7eafbb5cbf5ed1a994e829
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.334911632742319, "E_LUMO": -1.97749838520906, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.4735457898675577, "E_gap": 3.4960474046584977, "KS_HOMO": -4.300582676016099, "E_HOMO": -5.473545789867558, "LQual1": 0.441320862677, "E_opt_LUMO": -4.138634157125239, "LQual2": 0.299671101914, "UsedE1": 1.33476856835, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.47268408551, "KS_gap": 1.2725050105227775, "DBScreen": 1, "KS_LUMO": -3.028077665493321}


unique_id: 13a12e34d20a5381c99da06fb48c4f0b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2717142476608387, "E_LUMO": -2.1822084104894657, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5321097526883705, "E_gap": 3.349901342198905, "KS_HOMO": -4.4191932654711925, "E_HOMO": -5.5321097526883705, "LQual1": 0.427581675135, "E_opt_LUMO": -4.260395505027532, "LQual2": 0.278962560632, "UsedE1": 1.27179487179, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.53275648949, "KS_gap": 1.0173405573403875, "DBScreen": 1, "KS_LUMO": -3.401852708130805}


unique_id: c2329a5565087501689bf49e95d2e14c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3845569101049477, "E_LUMO": -2.074415456137217, "R1": "DMP", "R2": "DTA", "R3": "DMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.6829682450724022, "E_gap": 3.608552788935185, "KS_HOMO": -4.472281599875957, "E_HOMO": -5.682968245072402, "LQual1": 0.386711824252, "E_opt_LUMO": -4.298411334967454, "LQual2": 0.229844043931, "UsedE1": 1.38392857143, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.68249660787, "KS_gap": 1.311697816092357, "DBScreen": 1, "KS_LUMO": -3.1605837837835997}


unique_id: 9d90bff2e1538414e19e212cc1df91cd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2533913078465275, "E_LUMO": -2.2045904569633876, "R1": "DTA", "R2": "DTBP", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5387250328855089, "E_gap": 3.3341345759221213, "KS_HOMO": -4.415161559419248, "E_HOMO": -5.538725032885509, "LQual1": 0.425923074794, "E_opt_LUMO": -4.285333725038981, "LQual2": 0.276849998616, "UsedE1": 1.2537917088, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.53846153846, "KS_gap": 0.9975999528163562, "DBScreen": 1, "KS_LUMO": -3.417561606602892}


unique_id: 247ccd5ac61db031850c75dcc5260d8a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.3240907310487273, "E_LUMO": -2.081669974210172, "R1": "TPA", "R2": "TMP", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.4850021270472098, "E_gap": 3.403332152837038, "KS_HOMO": -4.475860217679314, "E_HOMO": -5.48500212704721, "LQual1": 0.437983306496, "E_opt_LUMO": -4.1609113959984825, "LQual2": 0.294932307197, "UsedE1": 1.32478632479, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.48502994012, "KS_gap": 1.1241973520752513, "DBScreen": 1, "KS_LUMO": -3.3516628656040623}


unique_id: 13388bbc706a5d3fd8b5242a27ea275f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2952221097203847, "E_LUMO": -2.1981869165996386, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5781683129368957, "E_gap": 3.379981396337257, "KS_HOMO": -4.550949586303134, "E_HOMO": -5.578168312936896, "LQual1": 0.414576422371, "E_opt_LUMO": -4.282946203216511, "LQual2": 0.262787958052, "UsedE1": 1.29571577847, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57760814249, "KS_gap": 1.1350086362833753, "DBScreen": 1, "KS_LUMO": -3.415940950019759}


unique_id: 3c35c48f950fdc92a6b540f0016e228b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3703850787524061, "E_LUMO": -2.0188204478870375, "R1": "DTBP", "R2": "TMP", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.6297105506118896, "E_gap": 3.610890102724852, "KS_HOMO": -4.59563145409712, "E_HOMO": -5.62971055061189, "LQual1": 0.402047192384, "E_opt_LUMO": -4.2593254718594835, "LQual2": 0.246740252745, "UsedE1": 1.37016574586, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62943495401, "KS_gap": 1.424303905849838, "DBScreen": 1, "KS_LUMO": -3.171327548247282}


unique_id: 4cd272ed0a532f8999b464a156fc4047
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2301601158553694, "E_LUMO": -2.2403803992062876, "R1": "DTA", "R2": "TPA", "R3": "DTA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.4382455250605517, "E_gap": 3.197865125854264, "KS_HOMO": -4.456425060446128, "E_HOMO": -5.438245525060552, "LQual1": 0.450337100422, "E_opt_LUMO": -4.208085409205182, "LQual2": 0.31305691981, "UsedE1": 1.23015873016, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.43851508121, "KS_gap": 1.0409986332779648, "DBScreen": 1, "KS_LUMO": -3.4154264271681636}


unique_id: fc26fb7db05a5ad2dcc5100b91088f6c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3955824726284618, "E_LUMO": -2.2181277892790376, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.8444146937508776, "E_gap": 3.62628690447184, "KS_HOMO": -4.684790863222467, "E_HOMO": -5.844414693750878, "LQual1": 0.339581028309, "E_opt_LUMO": -4.448832221122416, "LQual2": 0.18403100889, "UsedE1": 1.39482564679, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.84523809524, "KS_gap": 1.324742682005207, "DBScreen": 1, "KS_LUMO": -3.3600481812172602}


unique_id: 15ee62f066938b1855fd44b259dde3e8
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.375340254895832, "E_LUMO": -1.9615422303633068, "R1": "Ph", "R2": "TPA", "R3": "Ph", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.6924935292880718, "E_gap": 3.730951298924765, "KS_HOMO": -4.507571851549722, "E_HOMO": -5.692493529288072, "LQual1": 0.383949441779, "E_opt_LUMO": -4.31715327439224, "LQual2": 0.226963661955, "UsedE1": 1.37472283814, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.69167803547, "KS_gap": 1.4073854185246795, "DBScreen": 1, "KS_LUMO": -3.1001864330250424}


unique_id: 181930dc8512909b41976d7511f9c888
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3729402984189392, "E_LUMO": -2.017123716991705, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.608708256335376, "E_gap": 3.591584539343671, "KS_HOMO": -4.491580586011852, "E_HOMO": -5.608708256335376, "LQual1": 0.404934706853, "E_opt_LUMO": -4.235767957916437, "LQual2": 0.251777950793, "UsedE1": 1.37320044297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.60830090791, "KS_gap": 1.4243535461987125, "DBScreen": 1, "KS_LUMO": -3.06722703981314}


unique_id: 82dd7f654b591023822445d991e47dd7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3946277405264027, "E_LUMO": -2.041154257708513, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.688429707299747, "E_gap": 3.647275449591234, "KS_HOMO": -4.444224084246004, "E_HOMO": -5.688429707299747, "LQual1": 0.384641485046, "E_opt_LUMO": -4.293801966773344, "LQual2": 0.227682943568, "UsedE1": 1.39482564679, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 1.3297955285256857, "DBScreen": 1, "KS_LUMO": -3.1144285557203184}


unique_id: 322fffbec441cf17a5a246482a5b321a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.23067121046779, "E_LUMO": -2.1095345417134013, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.2190595198246683, "E_gap": 3.109524978111267, "KS_HOMO": -4.153128456838868, "E_HOMO": -5.219059519824668, "LQual1": 0.46971343848, "E_opt_LUMO": -3.9883883093568784, "LQual2": 0.385240779785, "UsedE1": 1.23015873016, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.21927236971, "KS_gap": 0.7976590180452385, "DBScreen": 1, "KS_LUMO": -3.3554694387936292}


unique_id: 9e48b625c77647169bd5da2d47e7be31
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3708284746385289, "E_LUMO": -2.0224742963046083, "R1": "Ph", "R2": "DTA", "R3": "Ph", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.7509763689730562, "E_gap": 3.728502072668448, "KS_HOMO": -4.440590205028372, "E_HOMO": -5.750976368973056, "LQual1": 0.368176946474, "E_opt_LUMO": -4.380147894334527, "LQual2": 0.210217159761, "UsedE1": 1.37016574586, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75141242938, "KS_gap": 1.2647781380200285, "DBScreen": 1, "KS_LUMO": -3.175812067008344}


unique_id: 689318017cf3e9bd6387caf47df9673f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.3346865588933952, "E_LUMO": -1.9821480387570318, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.4479166002224702, "E_gap": 3.4657685614654383, "KS_HOMO": -4.292204285034734, "E_HOMO": -5.44791660022247, "LQual1": 0.447538740227, "E_opt_LUMO": -4.113230041329075, "LQual2": 0.308946098092, "UsedE1": 1.33476856835, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44859813084, "KS_gap": 1.2765730945243936, "DBScreen": 1, "KS_LUMO": -3.015631190510341}


unique_id: ff16cfa8d20f10758261bd66630c7e14
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.2313942706251737, "E_LUMO": -2.101856977033435, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.214098289872254, "E_gap": 3.112241312838819, "KS_HOMO": -4.14682721435871, "E_HOMO": -5.214098289872254, "LQual1": 0.467155654436, "E_opt_LUMO": -3.9827040192470804, "LQual2": 0.384649938048, "UsedE1": 1.23138033764, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.21449559256, "KS_gap": 0.7930942216772756, "DBScreen": 1, "KS_LUMO": -3.3537329926814348}


unique_id: 5c6dfe5fbfa5c07f702049ad16443986
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.3430070338287123, "E_LUMO": -1.9107451020082635, "R1": "Ph", "R2": "MOTPA", "R3": "Ph", "xc": "PBE", "M": "H2P", "gpaw_setups": "0.9.11271", "E_c": 1.5066569844573223, "E_gap": 3.595911882449059, "KS_HOMO": -4.300019300880474, "E_HOMO": -5.506656984457322, "LQual1": 0.433223137812, "E_opt_LUMO": -4.16364995062861, "LQual2": 0.287534389048, "UsedE1": 1.34344528711, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.50668286756, "KS_gap": 1.2794826451113543, "DBScreen": 1, "KS_LUMO": -3.02053665576912}


unique_id: 84e48684685c78d84255149b660ba120
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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