# systems

unique_id: fd722235b6503fc6d2f6f4f239a48c66
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.0274071093929251, "E_LUMO": -2.6237112051778695, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3929794337684598, "E_gap": 2.7692682285905903, "KS_HOMO": -4.42713018336288, "E_HOMO": -5.39297943376846, "LQual1": 0.462099831847, "E_opt_LUMO": -4.365572324375535, "LQual2": 0.331668427697, "UsedE1": 1.02734051367, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.39325842697, "KS_gap": 0.572753535807252, "DBScreen": 1, "KS_LUMO": -3.8543766475556276}


unique_id: e0352fcfb0c2959b732910cbdb4988e6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5830014479566898, "E_LUMO": -2.4921449869897287, "R1": "Ph", "R2": "FPh", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.5601325651157367, "E_gap": 4.067987578126008, "KS_HOMO": -5.27766375349506, "E_HOMO": -6.560132565115737, "LQual1": 0.140429521537, "E_opt_LUMO": -4.977131117159047, "LQual2": 0.0548128132451, "UsedE1": 1.58365261814, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.56198347107, "KS_gap": 1.4817744316988888, "DBScreen": 1, "KS_LUMO": -3.795889321796171}


unique_id: cd37d9e0c69366df6708bfed45a15e2a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.028557639480141, "E_LUMO": -2.3427136079289994, "R1": "MOTPA", "R2": "DTA", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.1598388709749088, "E_gap": 2.8171252630459094, "KS_HOMO": -4.110071091363603, "E_HOMO": -5.159838870974909, "LQual1": 0.486641259461, "E_opt_LUMO": -4.131281231494768, "LQual2": 0.419531859971, "UsedE1": 1.02819237148, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.15996258185, "KS_gap": 0.46569598794299827, "DBScreen": 1, "KS_LUMO": -3.644375103420605}


unique_id: a76dbae259f6437ebba7c2273de426d0
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.2034710621604745, "E_LUMO": -2.737264742836601, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0647753395219297, "E_gap": 3.327510596685329, "KS_HOMO": -4.675074596435042, "E_HOMO": -6.06477533952193, "LQual1": 0.2727485339, "E_opt_LUMO": -4.861304277361455, "LQual2": 0.132195055543, "UsedE1": 1.20388349515, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.06322795341, "KS_gap": 0.7738861299619137, "DBScreen": 1, "KS_LUMO": -3.9011884664731284}


unique_id: 3e9568e530d85b3e3ad9db1d8c8b0472
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.0971067323326906, "E_LUMO": -2.8346842937119163, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.1338646860274366, "E_gap": 3.2991803923155203, "KS_HOMO": -4.767390104197092, "E_HOMO": -6.133864686027437, "LQual1": 0.252230734895, "E_opt_LUMO": -5.036757953694746, "LQual2": 0.118182304011, "UsedE1": 1.09734513274, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.13425129088, "KS_gap": 0.6515842267155474, "DBScreen": 1, "KS_LUMO": -4.115805877481544}


unique_id: 9300a0de0786db20b77cfa125e919710
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.2517946757379832, "E_LUMO": -2.648079681201466, "R1": "TPA", "R2": "DTBP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.782625825276341, "E_gap": 3.134546144074875, "KS_HOMO": -4.596445793362273, "E_HOMO": -5.782625825276341, "LQual1": 0.358809589661, "E_opt_LUMO": -4.530831149538358, "LQual2": 0.201396350326, "UsedE1": 1.25126135217, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.7816091954, "KS_gap": 0.6148579633372209, "DBScreen": 1, "KS_LUMO": -3.981587830025052}


unique_id: 6c0b417685f9be97fadd04c255cc989a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3422716601697857, "E_LUMO": -2.341377017530135, "R1": "DMP", "R2": "TMP", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7461059468839721, "E_gap": 3.404728929353837, "KS_HOMO": -4.6659862286983, "E_HOMO": -5.746105946883972, "LQual1": 0.369756796203, "E_opt_LUMO": -4.403834286714186, "LQual2": 0.211715584923, "UsedE1": 1.34199134199, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74647887324, "KS_gap": 1.186870300813613, "DBScreen": 1, "KS_LUMO": -3.4791159278846866}


unique_id: 617557a2d748a59af0353a9b13cef453
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.2361647997240652, "E_LUMO": -2.6379657711509026, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.786218587232952, "E_gap": 3.1482528160820493, "KS_HOMO": -4.641632708962213, "E_HOMO": -5.786218587232952, "LQual1": 0.357311163406, "E_opt_LUMO": -4.550053787508887, "LQual2": 0.199978989842, "UsedE1": 1.23629112662, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.78674351585, "KS_gap": 0.6619659039097967, "DBScreen": 1, "KS_LUMO": -3.979666805052416}


unique_id: 8adaf3da59a975443cdde2a0da1393f3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 1.024448056952906, "E_LUMO": -2.5843099754899868, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.265163411986805, "E_gap": 2.680853436496818, "KS_HOMO": -4.1493870868245315, "E_HOMO": -5.265163411986805, "LQual1": 0.466782329963, "E_opt_LUMO": -4.240715355033899, "LQual2": 0.368908615616, "UsedE1": 1.02479338843, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.26530612245, "KS_gap": 0.25328517132432005, "DBScreen": 1, "KS_LUMO": -3.8961019155002115}


unique_id: d407675ee90f4c83cddf7b0e9c1a323d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthenThPCyanoAcryl", "project": "dssc", "E_1": 1.3328175039226835, "E_LUMO": -2.510732145520933, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.020734754602813, "E_gap": 3.51000260908188, "KS_HOMO": -4.594164319667475, "E_HOMO": -6.020734754602813, "LQual1": 0.285902109648, "E_opt_LUMO": -4.68791725068013, "LQual2": 0.141567657519, "UsedE1": 1.33333333333, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.01954397394, "KS_gap": 0.9055586376477782, "DBScreen": 1, "KS_LUMO": -3.6886056820196966}


unique_id: e68c0d2b58dbc4092a1adb0ab2dea7cf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5451230253382846, "E_LUMO": -2.603274458303531, "R1": "FPh", "R2": "DMP", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.416103555758923, "E_gap": 3.812829097455392, "KS_HOMO": -5.249553043712331, "E_HOMO": -6.416103555758923, "LQual1": 0.175925640203, "E_opt_LUMO": -4.870980530420638, "LQual2": 0.072782139858, "UsedE1": 1.54420921544, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.4171539961, "KS_gap": 1.3774662152895818, "DBScreen": 1, "KS_LUMO": -3.8720868284227494}


unique_id: d414056d510c8b7dbcf4b3243419e9ee
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.4707210511039648, "E_LUMO": -2.1737374377700007, "R1": "TMP", "R2": "DMP", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7719354927786526, "E_gap": 3.598198055008652, "KS_HOMO": -4.619873611929271, "E_HOMO": -5.771935492778653, "LQual1": 0.361970916434, "E_opt_LUMO": -4.301214441674688, "LQual2": 0.204338420568, "UsedE1": 1.4709371293, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.77142857143, "KS_gap": 1.195966745520288, "DBScreen": 1, "KS_LUMO": -3.423906866408983}


unique_id: f63c846b01b8deed387c20a5def361a2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynTPhEPhA", "project": "dssc", "E_1": 1.3124050529046372, "E_LUMO": -2.799874608563073, "R1": "FPh", "R2": "FPh", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.463364166032079, "E_gap": 3.6634895574690063, "KS_HOMO": -5.05412115825725, "E_HOMO": -6.463364166032079, "LQual1": 0.163670294382, "E_opt_LUMO": -5.150959113127442, "LQual2": 0.0663920629628, "UsedE1": 1.31216931217, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.46520874751, "KS_gap": 0.9871297393942147, "DBScreen": 1, "KS_LUMO": -4.066991418863036}


unique_id: fe0eda127337f082952ff439eb85fbf4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4641919394638307, "E_LUMO": -2.157476484685958, "R1": "TMP", "R2": "TMP", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.574317141610095, "E_gap": 3.416840656924137, "KS_HOMO": -4.570717862779367, "E_HOMO": -5.574317141610095, "LQual1": 0.415811123837, "E_opt_LUMO": -4.110125202146264, "LQual2": 0.264241262568, "UsedE1": 1.4639905549, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.57360406091, "KS_gap": 1.221175333498841, "DBScreen": 1, "KS_LUMO": -3.349542529280526}


unique_id: 34605f2047b99b6a052390529ef56624
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.48722944884139, "E_LUMO": -2.1667121532346982, "R1": "TMP", "R2": "Ph", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8426352177834815, "E_gap": 3.6759230645487833, "KS_HOMO": -4.6228296703384615, "E_HOMO": -5.8426352177834815, "LQual1": 0.34047871222, "E_opt_LUMO": -4.3554057689420915, "LQual2": 0.184792075261, "UsedE1": 1.48681055156, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.84249628529, "KS_gap": 1.1939733221548905, "DBScreen": 1, "KS_LUMO": -3.428856348183571}


unique_id: 8138f8483f66b97fb73e28210b9e0025
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.4908834148393453, "E_LUMO": -2.5296470848020363, "R1": "FPh", "R2": "TMP", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.169009663518864, "E_gap": 3.6393625787168276, "KS_HOMO": -4.792144120957773, "E_HOMO": -6.169009663518864, "LQual1": 0.242670851615, "E_opt_LUMO": -4.6781262486795185, "LQual2": 0.111941715423, "UsedE1": 1.49038461538, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.16783216783, "KS_gap": 0.9999081435566821, "DBScreen": 1, "KS_LUMO": -3.792235977401091}


unique_id: a5270d1c60048fc8d2aec5f9170a2d91
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynDPhEPhA", "project": "dssc", "E_1": 1.5842345554863186, "E_LUMO": -2.4431488459935053, "R1": "DTBP", "R2": "FPh", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.457373546041481, "E_gap": 4.014224700047976, "KS_HOMO": -5.261755082119798, "E_HOMO": -6.457373546041481, "LQual1": 0.166039207077, "E_opt_LUMO": -4.873138990555162, "LQual2": 0.067620806108, "UsedE1": 1.58365261814, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.45544554455, "KS_gap": 1.5500191928803693, "DBScreen": 1, "KS_LUMO": -3.7117358892394288}


unique_id: e775455103d79bc1b48ca53c1dd2b537
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhA", "project": "dssc", "E_1": 1.5653218100852655, "E_LUMO": -2.1815226208300373, "R1": "Ph", "R2": "DTBP", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.6665085439818768, "E_gap": 4.484985923151839, "KS_HOMO": -5.315451085241752, "E_HOMO": -6.666508543981877, "LQual1": 0.115598660697, "E_opt_LUMO": -5.101186733896611, "LQual2": 0.0433494977612, "UsedE1": 1.56565656566, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.66666666667, "KS_gap": 1.7258934344853598, "DBScreen": 1, "KS_LUMO": -3.589557650756392}


unique_id: 624c62b4a90c16987c9fe27b2e846c25
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CarboxyPropenA", "project": "dssc", "E_1": 1.0268858275076127, "E_LUMO": -2.601044873421415, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2968414472186396, "E_gap": 2.6957965737972245, "KS_HOMO": -4.139607644916499, "E_HOMO": -5.29684144721864, "LQual1": 0.465344004272, "E_opt_LUMO": -4.269955619711027, "LQual2": 0.358765216197, "UsedE1": 1.02649006623, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.29707112971, "KS_gap": 0.21494151144013696, "DBScreen": 1, "KS_LUMO": -3.9246661334763617}


unique_id: 4bd633ce2f54d839b24d8ee6453bda8b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynBTDPhA", "project": "dssc", "E_1": 1.5287364645606658, "E_LUMO": -2.3604363844237923, "R1": "DTBP", "R2": "DMP", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.3082454747402608, "E_gap": 3.9478090903164684, "KS_HOMO": -5.052367716218566, "E_HOMO": -6.308245474740261, "LQual1": 0.203629708704, "E_opt_LUMO": -4.779509010179595, "LQual2": 0.0881848012693, "UsedE1": 1.52897657213, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.30912476723, "KS_gap": 1.4866021715801243, "DBScreen": 1, "KS_LUMO": -3.5657655446384413}


unique_id: ca87f81e991e35c476f863e8c51f9dfd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "2CyanoPropenA", "project": "dssc", "E_1": 0.970975377397508, "E_LUMO": -2.63652473164791, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.282866868517317, "E_gap": 2.646342136869407, "KS_HOMO": -4.127352864880628, "E_HOMO": -5.282866868517317, "LQual1": 0.464839776995, "E_opt_LUMO": -4.311891491119809, "LQual2": 0.362500051898, "UsedE1": 0.971025841817, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.28231644261, "KS_gap": 0.17676233124699703, "DBScreen": 1, "KS_LUMO": -3.9505905336336307}


unique_id: 7c6a9599e21238717a7906356f94b8c3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "EthynPhEPhA", "project": "dssc", "E_1": 1.6019892459062248, "E_LUMO": -2.2374208008134246, "R1": "DTBP", "R2": "DTBP", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.387834571233725, "E_gap": 4.1504137704203, "KS_HOMO": -5.236846547196261, "E_HOMO": -6.387834571233725, "LQual1": 0.182563573553, "E_opt_LUMO": -4.7858453253275, "LQual2": 0.0764116892532, "UsedE1": 1.60206718346, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.38921001927, "KS_gap": 1.7568908686553981, "DBScreen": 1, "KS_LUMO": -3.4799556785408625}


unique_id: 3fc57194ef51742a3355ebd390cf5151
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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