# systems

unique_id: deb3b8eb0689c74c9eb147b194b0125e
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2837969741383404, "E_LUMO": -2.5250483934079284, "R1": "FPh", "R2": "TPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 2.102162311827101, "E_gap": 3.5771139184191725, "KS_HOMO": -4.702428455881913, "E_HOMO": -6.102162311827101, "LQual1": 0.261681849363, "E_opt_LUMO": -4.8183653376887605, "LQual2": 0.124509912197, "UsedE1": 1.28364389234, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 2.10169491525, "KS_gap": 0.8851827741813301, "DBScreen": 1, "KS_LUMO": -3.817245681700583}


unique_id: ce80a17f1b0799d28411bcd0d402506d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.1548401528953036, "E_LUMO": -2.2469797709170507, "R1": "MOTPA", "R2": "DTBP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2132525690662987, "E_gap": 2.966272798149248, "KS_HOMO": -4.083980832359191, "E_HOMO": -5.213252569066299, "LQual1": 0.477300252832, "E_opt_LUMO": -4.058412416170995, "LQual2": 0.393387789027, "UsedE1": 1.15456238361, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.2133072407, "KS_gap": 0.5489527175667623, "DBScreen": 1, "KS_LUMO": -3.5350281147924285}


unique_id: a2efb5505994b3efc4948eea6d3820ec
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPCyanoAcryl", "project": "dssc", "E_1": 1.1828930445667538, "E_LUMO": -2.567345992636774, "R1": "DMP", "R2": "TPA", "R3": "DMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8543907939188102, "E_gap": 3.287044801282036, "KS_HOMO": -4.611145599717915, "E_HOMO": -5.85439079391881, "LQual1": 0.336839522607, "E_opt_LUMO": -4.671497749352056, "LQual2": 0.181730355342, "UsedE1": 1.18320610687, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.85351270553, "KS_gap": 0.8429660042394049, "DBScreen": 1, "KS_LUMO": -3.76817959547851}


unique_id: c7f46a5293c03350b3dbaf1fb90cb7cf
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0261331377571423, "E_LUMO": -2.354048839829602, "R1": "MOTPA", "R2": "TPA", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.099106880589943, "E_gap": 2.745058040760341, "KS_HOMO": -4.110590947882602, "E_HOMO": -5.099106880589943, "LQual1": 0.486261531402, "E_opt_LUMO": -4.072973742832801, "LQual2": 0.442341135018, "UsedE1": 1.02649006623, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.09929078014, "KS_gap": 0.6064813865625598, "DBScreen": 1, "KS_LUMO": -3.504109561320042}


unique_id: 1c8341f367df809c91361cd5742ee176
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.19951425648253, "E_LUMO": -2.461848162463866, "R1": "FPh", "R2": "MOTPA", "R3": "FPh", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8324411227442852, "E_gap": 3.370592960280419, "KS_HOMO": -4.450096413759647, "E_HOMO": -5.832441122744285, "LQual1": 0.344069861704, "E_opt_LUMO": -4.632926866261755, "LQual2": 0.187851045463, "UsedE1": 1.19922630561, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.83161004431, "KS_gap": 0.7259765197168369, "DBScreen": 1, "KS_LUMO": -3.7241198940428104}


unique_id: 4bbb29433f4b1bf2ee27fa81fb63867b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPCyanoAcryl", "project": "dssc", "E_1": 1.1247213969597851, "E_LUMO": -2.6490874595004925, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6281721860401603, "E_gap": 2.979084726539668, "KS_HOMO": -4.544674883923525, "E_HOMO": -5.62817218604016, "LQual1": 0.401940280373, "E_opt_LUMO": -4.503450789080375, "LQual2": 0.246998785197, "UsedE1": 1.12522686025, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.62729658793, "KS_gap": 0.7704928364812469, "DBScreen": 1, "KS_LUMO": -3.7741820474422783}


unique_id: e43d92eeb47194412edb71a6eb641d78
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.1576134713274087, "E_LUMO": -2.2616044276061302, "R1": "MOTPA", "R2": "Ph", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2674656076600286, "E_gap": 3.0058611800538984, "KS_HOMO": -4.121769818153444, "E_HOMO": -5.267465607660029, "LQual1": 0.466487589268, "E_opt_LUMO": -4.10985213633262, "LQual2": 0.367923276052, "UsedE1": 1.15779645191, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.26789366053, "KS_gap": 0.5563244079035656, "DBScreen": 1, "KS_LUMO": -3.5654454102498785}


unique_id: 138c8fb697c1bdc6190f02c230c89780
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2977003861440153, "E_LUMO": -2.311587567556103, "R1": "TPA", "R2": "DMP", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.676573039845266, "E_gap": 3.3649854722891632, "KS_HOMO": -4.5448111387915775, "E_HOMO": -5.676573039845266, "LQual1": 0.388765808546, "E_opt_LUMO": -4.378872653701251, "LQual2": 0.232005401874, "UsedE1": 1.29707112971, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.67567567568, "KS_gap": 0.9348381554315819, "DBScreen": 1, "KS_LUMO": -3.6099729833599956}


unique_id: 9431b78519511a3ae5f80bf53b6ae921
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.256221303016332, "E_LUMO": -2.223607759521883, "R1": "TMP", "R2": "DTA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7686290428803204, "E_gap": 3.5450212833584374, "KS_HOMO": -4.473770617811006, "E_HOMO": -5.76862904288032, "LQual1": 0.362727738165, "E_opt_LUMO": -4.512407739863988, "LQual2": 0.205058181011, "UsedE1": 1.25633232016, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.76890156919, "KS_gap": 0.9660694693255856, "DBScreen": 1, "KS_LUMO": -3.5077011484854204}


unique_id: 12bfec9de6a490ba2193bfdd931888d5
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2379466995552093, "E_LUMO": -2.2647924215024204, "R1": "DTBP", "R2": "DTA", "R3": "DTBP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.8789317275160329, "E_gap": 3.6141393060136124, "KS_HOMO": -4.51528477304153, "E_HOMO": -5.878931727516033, "LQual1": 0.328703630339, "E_opt_LUMO": -4.640985027960824, "LQual2": 0.174955158084, "UsedE1": 1.2375249501, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.87878787879, "KS_gap": 0.9745009023064801, "DBScreen": 1, "KS_LUMO": -3.5407838707350496}


unique_id: 4d60bbc81050e40f8d934896e8cef04a
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.1558276639342466, "E_LUMO": -2.298104780353924, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3125680909312223, "E_gap": 3.014463310577298, "KS_HOMO": -4.286222825524346, "E_HOMO": -5.312568090931222, "LQual1": 0.467047462909, "E_opt_LUMO": -4.156740426996976, "LQual2": 0.355935364878, "UsedE1": 1.15563839702, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.31216931217, "KS_gap": 0.7466615621182875, "DBScreen": 1, "KS_LUMO": -3.5395612634060587}


unique_id: dd07f2f380141095b056a5681c894fda
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0880571475483976, "E_LUMO": -2.4300591515539054, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.4461783444056664, "E_gap": 3.016119192851761, "KS_HOMO": -4.519325832230828, "E_HOMO": -5.446178344405666, "LQual1": 0.447998371883, "E_opt_LUMO": -4.358121196857269, "LQual2": 0.309624681213, "UsedE1": 1.08771929825, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.44690781797, "KS_gap": 0.919930838041771, "DBScreen": 1, "KS_LUMO": -3.5993949941890566}


unique_id: 6f0f2d97173c5023d8a39f0fec900f79
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.153916491905079, "E_LUMO": -2.3840058825377355, "R1": "DTA", "R2": "Ph", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6902884561440032, "E_gap": 3.3062825736062678, "KS_HOMO": -4.522395346831508, "E_HOMO": -5.690288456144003, "LQual1": 0.384641485046, "E_opt_LUMO": -4.536371964238924, "LQual2": 0.227682943568, "UsedE1": 1.15348837209, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 0.8719613711720005, "DBScreen": 1, "KS_LUMO": -3.6504339756595074}


unique_id: 8952211e02071ce85a23db7f36f864cb
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2984040027520223, "E_LUMO": -2.3169013002567453, "R1": "TPA", "R2": "Ph", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6896454921317172, "E_gap": 3.372744191874972, "KS_HOMO": -4.531850786688991, "E_HOMO": -5.689645492131717, "LQual1": 0.384641485046, "E_opt_LUMO": -4.391241489379695, "LQual2": 0.227682943568, "UsedE1": 1.29842931937, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.689373297, "KS_gap": 0.9076511916216536, "DBScreen": 1, "KS_LUMO": -3.624199595067337}


unique_id: c14ba93645ad34766f7f5160e0715c93
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.339855221239759, "E_LUMO": -2.184531887758453, "R1": "TMP", "R2": "TPA", "R3": "TMP", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7440607024697101, "E_gap": 3.559528814711257, "KS_HOMO": -4.524733329136482, "E_HOMO": -5.74406070246971, "LQual1": 0.370552317938, "E_opt_LUMO": -4.404205481229951, "LQual2": 0.212469917785, "UsedE1": 1.34054054054, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.74402250352, "KS_gap": 1.0456511465579688, "DBScreen": 1, "KS_LUMO": -3.479082182578513}


unique_id: f632bd824434e5d19ad1bd94f6218d2b
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.1245244861326, "E_LUMO": -2.4172308266661275, "R1": "TPA", "R2": "DTA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.510792480828286, "E_gap": 3.0935616541621584, "KS_HOMO": -4.511552425336854, "E_HOMO": -5.510792480828286, "LQual1": 0.432489769177, "E_opt_LUMO": -4.386267994695686, "LQual2": 0.286350081043, "UsedE1": 1.12420670898, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.51035322777, "KS_gap": 0.829950236082412, "DBScreen": 1, "KS_LUMO": -3.6816021892544417}


unique_id: 201b47bde8ae4813b3e6e11e569f0bd4
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1521389801783926, "E_LUMO": -2.374278839778185, "R1": "DTA", "R2": "DMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6572333886390425, "E_gap": 3.2829545488608574, "KS_HOMO": -4.513878678649881, "E_HOMO": -5.6572333886390425, "LQual1": 0.394450354577, "E_opt_LUMO": -4.50509440846065, "LQual2": 0.237942633245, "UsedE1": 1.15241635688, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.6577540107, "KS_gap": 0.8849321971894692, "DBScreen": 1, "KS_LUMO": -3.628946481460412}


unique_id: f87b8bf2a4bb843054983a94f90a654d
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.2624198081189206, "E_LUMO": -2.461202252188855, "R1": "TPA", "R2": "FPh", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.7520172115990817, "E_gap": 3.290814959410227, "KS_HOMO": -4.581894003177541, "E_HOMO": -5.752017211599082, "LQual1": 0.368176946474, "E_opt_LUMO": -4.489597403480161, "LQual2": 0.210217159761, "UsedE1": 1.26272912424, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.75141242938, "KS_gap": 0.8038107838828368, "DBScreen": 1, "KS_LUMO": -3.7780832192947043}


unique_id: ad660dc2a6e95097f8bdd289472713bd
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.0019238067866354, "E_LUMO": -2.40269963335777, "R1": "DTA", "R2": "MOTPA", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.3025858072109031, "E_gap": 2.899886173853133, "KS_HOMO": -4.200073788313907, "E_HOMO": -5.302585807210903, "LQual1": 0.465888754615, "E_opt_LUMO": -4.300662000424268, "LQual2": 0.357682334189, "UsedE1": 1.00161550889, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.3025210084, "KS_gap": 0.5838304022080991, "DBScreen": 1, "KS_LUMO": -3.616243386105808}


unique_id: ab812248c3f479f7eae0fbf4942fa1c2
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynFuA", "project": "dssc", "E_1": 1.1326258071455868, "E_LUMO": -2.2688507923314774, "R1": "MOTPA", "R2": "DMP", "R3": "MOTPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2231040604817736, "E_gap": 2.954253268150296, "KS_HOMO": -4.1021691506143725, "E_HOMO": -5.223104060481774, "LQual1": 0.475412108209, "E_opt_LUMO": -4.090478253336187, "LQual2": 0.388764417519, "UsedE1": 1.13242009132, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.22287968442, "KS_gap": 0.5424959863330021, "DBScreen": 1, "KS_LUMO": -3.5596731642813704}


unique_id: af63ba76df9d48ffce0870ffcbbf2e47
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynDThPA", "project": "dssc", "E_1": 1.0880706923414891, "E_LUMO": -2.3360471297135064, "R1": "TPA", "R2": "MOTPA", "R3": "TPA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.2557391415998609, "E_gap": 2.9196920118863545, "KS_HOMO": -4.248594148097141, "E_HOMO": -5.255739141599861, "LQual1": 0.468377233479, "E_opt_LUMO": -4.167668449258372, "LQual2": 0.372813168906, "UsedE1": 1.08771929825, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.25633232016, "KS_gap": 0.7628085020955053, "DBScreen": 1, "KS_LUMO": -3.485785646001636}


unique_id: f69f95328113b0dfd0f300edcb146fb9
username: krbt
calculator: gpaw
calculator_parameters: "{}"
data: null
key_value_pairs:
  {"A": "rot-EthynThPA", "project": "dssc", "E_1": 1.1538595837215553, "E_LUMO": -2.3399469759077647, "R1": "DTA", "R2": "TMP", "R3": "DTA", "xc": "PBE", "M": "FZnP", "gpaw_setups": "0.9.11271", "E_c": 1.6162763622837701, "E_gap": 3.2763293863760055, "KS_HOMO": -4.482792301699175, "E_HOMO": -5.61627636228377, "LQual1": 0.402560726061, "E_opt_LUMO": -4.462416778562215, "LQual2": 0.249003287814, "UsedE1": 1.15348837209, "dssc": true, "gpaw_version": "0.11.0.11694", "UsedEc": 1.61668839635, "KS_gap": 0.888572423284391, "DBScreen": 1, "KS_LUMO": -3.594219878414784}


unique_id: b4e7da22b92c99503bd27fa7b7df683c
username: krbt
calculator: gpaw
calculator_parameters: "{}"
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