# systems

unique_id: a445313bd5ee43d52b22fd16de2676d6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.1657810176770909, "E_LUMO": -2.59038683701192, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6350976685155274, "E_gap": 3.0447108315036076, "KS_HOMO": -4.52473676793744, "E_HOMO": -5.635097668515527, "LQual1": 0.401483555704, "E_opt_LUMO": -4.4693166508384365, "LQual2": 0.245423012277, "UsedE1": 1.16541353383, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63588390501, "KS_gap": 0.7329906607151329, "DBScreen": 1, "KS_LUMO": -3.791746107222307}


unique_id: 122a91185fbdf632e8581322b815ec18
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.162057461864606, "E_LUMO": -2.593884813281875, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.655586960684559, "E_gap": 3.061702147402684, "KS_HOMO": -4.5220723901698685, "E_HOMO": -5.655586960684559, "LQual1": 0.395160790753, "E_opt_LUMO": -4.493529498819953, "LQual2": 0.238689864737, "UsedE1": 1.16213683224, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.65554072096, "KS_gap": 0.7142797475082818, "DBScreen": 1, "KS_LUMO": -3.8077926426615867}


unique_id: bfbd04fbdb1f26e6eb0c29cbdcd93a82
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.219143333318243, "E_LUMO": -2.4805821526903173, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.738470393943885, "E_gap": 3.2578882412535677, "KS_HOMO": -4.533400128388641, "E_HOMO": -5.738470393943885, "LQual1": 0.372119972236, "E_opt_LUMO": -4.519327060625642, "LQual2": 0.213968984035, "UsedE1": 1.21927236971, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.73913043478, "KS_gap": 0.8342710467135719, "DBScreen": 1, "KS_LUMO": -3.6991290816750695}


unique_id: f92ac5187f1b75dba2b6c8b6c42dbae3
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthenThPCyanoAcryl", "project": "dssc", "E_1": 0.7867076025825099, "E_LUMO": -2.9515585113930456, "R1": "TMP", "R2": "FPh", "R3": "TMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.2662377838903467, "E_gap": 3.314679272497301, "KS_HOMO": -5.12361329875649, "E_HOMO": -6.266237783890347, "LQual1": 0.215037009002, "E_opt_LUMO": -5.479530181307837, "LQual2": 0.0948590676806, "UsedE1": 0.786802030457, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.26691042048, "KS_gap": 0.8612117076447943, "DBScreen": 1, "KS_LUMO": -4.262401591111696}


unique_id: 82afe0d26735fdfbb4d60daf972bb757
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.1448123858332337, "E_LUMO": -2.590613196872823, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8772155964335298, "E_gap": 3.2866023995607065, "KS_HOMO": -4.543195508390627, "E_HOMO": -5.87721559643353, "LQual1": 0.329601539597, "E_opt_LUMO": -4.732403210600296, "LQual2": 0.175698885221, "UsedE1": 1.14496768236, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87594553707, "KS_gap": 0.8008577832947505, "DBScreen": 1, "KS_LUMO": -3.7423377250958767}


unique_id: f68845b0191da6ed8927ec742639d331
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.2983261910966348, "E_LUMO": -2.4874276721436672, "R1": "Ph", "R2": "DMP", "R3": "Ph", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.123567538813859, "E_gap": 3.6361398666701916, "KS_HOMO": -5.049750770112802, "E_HOMO": -6.123567538813859, "LQual1": 0.255530006377, "E_opt_LUMO": -4.825241347717224, "LQual2": 0.1203463901, "UsedE1": 1.29842931937, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.12328767123, "KS_gap": 1.3474909936796315, "DBScreen": 1, "KS_LUMO": -3.702259776433171}


unique_id: 28f43a29332fef9a4033ff1c1e9c4d2f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.1209305290700513, "E_LUMO": -2.7288512978150266, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.711786318366876, "E_gap": 2.9829350205518494, "KS_HOMO": -4.5634038544106295, "E_HOMO": -5.711786318366876, "LQual1": 0.378891573514, "E_opt_LUMO": -4.590855789296825, "LQual2": 0.221223789697, "UsedE1": 1.12115732369, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.71270718232, "KS_gap": 0.6149189442575702, "DBScreen": 1, "KS_LUMO": -3.9484849101530592}


unique_id: 14f09c6c264fdc1fd1d8d79950e3fef5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.2064029385794584, "E_LUMO": -2.5201401676522437, "R1": "DTBP", "R2": "TPA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8384321138864834, "E_gap": 3.3182919462342397, "KS_HOMO": -4.578349480038065, "E_HOMO": -5.838432113886483, "LQual1": 0.341380905377, "E_opt_LUMO": -4.632029175307025, "LQual2": 0.185557040503, "UsedE1": 1.20622568093, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83976261128, "KS_gap": 0.8693205660219347, "DBScreen": 1, "KS_LUMO": -3.70902891401613}


unique_id: c40536d8673b37da187c2107c05eaa8e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.3014482981135416, "E_LUMO": -2.480211811951108, "R1": "DMP", "R2": "Ph", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0588089438653014, "E_gap": 3.5785971319141936, "KS_HOMO": -5.039289132820861, "E_HOMO": -6.058808943865301, "LQual1": 0.273741202365, "E_opt_LUMO": -4.75736064575176, "LQual2": 0.132896938568, "UsedE1": 1.30115424974, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.05980066445, "KS_gap": 1.357231961311061, "DBScreen": 1, "KS_LUMO": -3.6820571715098}


unique_id: 9123a79b17b984d9d36bd35f5117256a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.1787371186720748, "E_LUMO": -2.751376404225084, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.0451551761609608, "E_gap": 3.2937787719358766, "KS_HOMO": -4.72936895139831, "E_HOMO": -6.045155176160961, "LQual1": 0.277822048719, "E_opt_LUMO": -4.866418057488886, "LQual2": 0.13577432381, "UsedE1": 1.17870722433, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.04620462046, "KS_gap": 0.7709988175174036, "DBScreen": 1, "KS_LUMO": -3.9583701338809067}


unique_id: 136264a43c3b1c8c502aed41e453bcbc
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.2882206925493165, "E_LUMO": -2.4842995052622427, "R1": "DMP", "R2": "DMP", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9843094304637816, "E_gap": 3.500009925201539, "KS_HOMO": -5.025739630317005, "E_HOMO": -5.984309430463782, "LQual1": 0.296602679558, "E_opt_LUMO": -4.696088737914465, "LQual2": 0.149497318326, "UsedE1": 1.28764278297, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.984, "KS_gap": 1.3508534937211634, "DBScreen": 1, "KS_LUMO": -3.674886136595842}


unique_id: 171368faf3d671356a90d91deb35b681
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.0769211869030642, "E_LUMO": -2.714144113960856, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.7957923097446837, "E_gap": 3.0816481957838278, "KS_HOMO": -4.494473580977599, "E_HOMO": -5.795792309744684, "LQual1": 0.355084600512, "E_opt_LUMO": -4.71887112284162, "LQual2": 0.197873757221, "UsedE1": 1.07732406603, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.79450072359, "KS_gap": 0.6026387667812987, "DBScreen": 1, "KS_LUMO": -3.8918348141963}


unique_id: 68a31acbfe43494d2a01fcd0393c3b98
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.0183934117151239, "E_LUMO": -2.6594229260240354, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.5010400341059267, "E_gap": 2.8416171080818913, "KS_HOMO": -4.540270653498954, "E_HOMO": -5.501040034105927, "LQual1": 0.434352698915, "E_opt_LUMO": -4.482646622390803, "LQual2": 0.289334942987, "UsedE1": 1.01806239737, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.50121065375, "KS_gap": 0.7256675178638301, "DBScreen": 1, "KS_LUMO": -3.814603135635124}


unique_id: 9a784ad1576a763e7c432fe41ff97c68
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.0133673582231495, "E_LUMO": -2.5787590255497435, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.306344758827663, "E_gap": 2.7275857332779196, "KS_HOMO": -4.332910095237179, "E_HOMO": -5.306344758827663, "LQual1": 0.466347457781, "E_opt_LUMO": -4.292977400604514, "LQual2": 0.356906239866, "UsedE1": 1.01307189542, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.30663856691, "KS_gap": 0.6166283847801277, "DBScreen": 1, "KS_LUMO": -3.7162817104570514}


unique_id: e74be0c92e208ba4c811dc373b9816f9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthenThPCyanoAcryl", "project": "dssc", "E_1": 0.5711770404874414, "E_LUMO": -2.889339545019766, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.3082027376349288, "E_gap": 2.418863192615163, "KS_HOMO": -4.204421328363914, "E_HOMO": -5.308202737634929, "LQual1": 0.466455029951, "E_opt_LUMO": -4.737025697147487, "LQual2": 0.356612393866, "UsedE1": 0.571428571429, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.30801687764, "KS_gap": 0.09673499756139936, "DBScreen": 1, "KS_LUMO": -4.107686330802514}


unique_id: 1206b30af60f3383f9a5c3c14fff4cee
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 0.9510835540465905, "E_LUMO": -2.5828007877830714, "R1": "MOTPA", "R2": "EthynPhM", "R3": "MOTPA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.2116744796792318, "E_gap": 2.6288736918961604, "KS_HOMO": -4.047464064971771, "E_HOMO": -5.211674479679232, "LQual1": 0.477525736573, "E_opt_LUMO": -4.260590925632641, "LQual2": 0.393958732673, "UsedE1": 0.950920245399, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.21212121212, "KS_gap": 0.2757748797320625, "DBScreen": 1, "KS_LUMO": -3.7716891852397083}


unique_id: 9e40a8dde040f0647059a3734c8a1de6
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.1104858810190308, "E_LUMO": -2.7063649489668933, "R1": "DTA", "R2": "FPh", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.9412745942083802, "E_gap": 3.234909645241487, "KS_HOMO": -4.606478861816464, "E_HOMO": -5.94127459420838, "LQual1": 0.30978100708, "E_opt_LUMO": -4.830788713189349, "LQual2": 0.159637148003, "UsedE1": 1.11011638317, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.94053208138, "KS_gap": 0.7399094072622048, "DBScreen": 1, "KS_LUMO": -3.866569454554259}


unique_id: 226b1b3d50c7f99eff53b5094eab939f
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.1500960771543305, "E_LUMO": -2.55646034795825, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8786493718685051, "E_gap": 3.322189023910255, "KS_HOMO": -4.551424037487917, "E_HOMO": -5.878649371868505, "LQual1": 0.328703630339, "E_opt_LUMO": -4.728553294714175, "LQual2": 0.174955158084, "UsedE1": 1.15027829314, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87878787879, "KS_gap": 0.8116531617806735, "DBScreen": 1, "KS_LUMO": -3.739770875707243}


unique_id: 9b6b8087bc9d9120c52be3e92bf0f673
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.2782736961632963, "E_LUMO": -2.6206799568600445, "R1": "DMP", "R2": "FPh", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 2.1572589065401644, "E_gap": 3.53657894968012, "KS_HOMO": -5.142566544749684, "E_HOMO": -6.157258906540164, "LQual1": 0.245920129172, "E_opt_LUMO": -4.878985210376868, "LQual2": 0.114035543769, "UsedE1": 1.27835051546, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.15652173913, "KS_gap": 1.3141702415370031, "DBScreen": 1, "KS_LUMO": -3.828396303212681}


unique_id: 78784453d400cbe24ebdf1a0afbfef01
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynBTDPhA", "project": "dssc", "E_1": 1.1366050814697246, "E_LUMO": -2.545944427666427, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.754711610892059, "E_gap": 3.208767183225632, "KS_HOMO": -4.4910430764405795, "E_HOMO": -5.754711610892059, "LQual1": 0.367389883174, "E_opt_LUMO": -4.6181065294223345, "LQual2": 0.209471489842, "UsedE1": 1.13657195234, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75388967468, "KS_gap": 0.7981006979230765, "DBScreen": 1, "KS_LUMO": -3.692942378517503}


unique_id: 77b42d9b4bfb2c17c68aea5e740f3c25
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDPhEPhA", "project": "dssc", "E_1": 1.1870395734110843, "E_LUMO": -2.4629302280400225, "R1": "DMP", "R2": "MOTPA", "R3": "DMP", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.6385429172294153, "E_gap": 3.1756126891893928, "KS_HOMO": -4.441456422239638, "E_HOMO": -5.638542917229415, "LQual1": 0.400787304985, "E_opt_LUMO": -4.451503343818331, "LQual2": 0.244674185382, "UsedE1": 1.18660287081, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.63804491413, "KS_gap": 0.8118984763968125, "DBScreen": 1, "KS_LUMO": -3.629557945842826}


unique_id: 1d5402b2e4285be797b0538a027dbed7
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthenThPCyanoAcryl", "project": "dssc", "E_1": 0.6010342719395112, "E_LUMO": -3.064056692120971, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FTiOP", "gpaw_setups": "0.9.11271", "E_c": 1.8185820635233085, "E_gap": 2.7545253714023374, "KS_HOMO": -4.6248281708426955, "E_HOMO": -5.8185820635233085, "LQual1": 0.34851000502, "E_opt_LUMO": -5.217547791583797, "LQual2": 0.191680502761, "UsedE1": 0.600484261501, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.81818181818, "KS_gap": 0.36640381283771273, "DBScreen": 1, "KS_LUMO": -4.258424358004983}


unique_id: cfa504ef8e5cf0befbfb88ccd526e4b7
username: krbt
calculator: gpaw
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