{"text_format":"2","workbook":"xls","n_sheets":17,"sheets":["Structures","Effective absolute potentials","ET - CCSD(T)","ET - CCSD","ET - MP2","ET - B97D","ET - B3LYP-D3","ET - B3PW91-D3","ET - PBE0-D3","ET - BHandH-D3","ET - M06-2X","ET - M06-HF","ET - omegaB97X-D","ET - HSE06","ET - M06-2X_PCM","Total Gibbs free energies","Total Energies"],"not_rendered":{"charts":0,"images":1,"macros":0,"external_links":0,"defined_names":0,"comments":0,"pivot_tables":0},"unopened":[],"bounds":{"document_bytes":16777216,"sheet_cells":100000,"run_cost":"one","rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0,"cell_chars":16384,"cell_head_chars":4096},"cells_cut":0,"cells_raw":0,"read":"whole","date_system":"1900","formulas":"cached_only"}

{"sheet":"Structures","index":0,"n_rows":3,"n_cols":1,"rows_kept":3,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["Summary of Organic Molecules"]
[]
["All compounds are numbered according to the list below"]

{"sheet":"Effective absolute potentials","index":1,"n_rows":37,"n_cols":5,"rows_kept":37,"cut":false,"hidden":false,"merged":[[0,0,0,4]],"flags":["formulas_cached_only"]}
["Summary of the effective absolute potentials versus nhe in water."]
["Method\t","\tBasis set\t","\tSolvation\t","\tReference\t","{E_{eff}(nhe)} [V]"]
["CCSD(T)\t","ccpvtz ","SMD ","HCOOH ",3.849]
["CCSD(T)\t","ccpvqz ","SMD ","HCOOH ","\t4.039\t"]
["CCSD(T)\t","Aug-ccpvtz ","SMD ","HCOOH ","\t4.119\t"]
["CCSD(T)\t","Aug-ccpvqz ","SMD ","HCOOH ","\t4.141\t"]
["CCSD(T)\t","Def2-TZVP ","SMD ","HCOOH ","\t4.009\t"]
["CCSD(T)\t","Def2-TZVPP ","SMD ","HCOOH ","\t3.958\t"]
["CCSD(T)\t","Def2-QZVP ","SMD ","HCOOH ","\t4.862\t"]
["CCSD(T)\t","Def2-TZVPPD ","SMD ","HCOOH ","\t4.075\t"]
["CCSD\t","ccpvtz ","SMD ","HCOOH ","\t3.818\t"]
["CCSD\t","ccpvqz ","SMD ","HCOOH ","\t3.988\t"]
["CCSD\t","Aug-ccpvtz ","SMD ","HCOOH ","\t4.057\t"]
["CCSD\t","Aug-ccpvqz ","SMD ","HCOOH ","\t4.075\t"]
["CCSD\t","Def2-TZVP ","SMD ","HCOOH ","\t3.965\t"]
["CCSD\t","Def2-TZVPP ","SMD ","HCOOH ","\t3.919\t"]
["CCSD\t","Def2-QZVP ","SMD ","HCOOH ","\t4.027\t"]
["CCSD\t","Def2-TZVPPD ","SMD ","HCOOH ","\t4.018\t"]
["MP2\t","ccpvtz ","SMD ","HCOOH ","\t3.854\t"]
["MP2\t","ccpvqz ","SMD ","HCOOH ","\t4.046\t"]
["MP2\t","Aug-ccpvtz ","SMD ","HCOOH ","\t4.126\t"]
["MP2\t","Aug-ccpvqz ","SMD ","HCOOH ","\t4.152\t"]
["MP2\t","Def2-TZVP ","SMD ","HCOOH ","\t4.017\t"]
["MP2\t","Def2-TZVPP ","SMD ","HCOOH ","\t3.968\t"]
["MP2\t","Def2-QZVP ","SMD ","HCOOH ","\t4.094\t"]
["MP2\t","Def2-TZVPPD ","SMD ","HCOOH ","\t4.082\t"]
["B97D\t"," 6-311++G**","SMD ","HCOOH ","\t4.265\t"]
["B3LYP\t"," 6-311++G**","SMD ","HCOOH ","\t4.315\t"]
["B3PW91\t"," 6-311++G**","SMD ","HCOOH ","\t4.228\t"]
["PBE0\t"," 6-311++G**","SMD ","HCOOH ","\t4.110\t"]
["BhandH\t"," 6-311++G**","SMD ","HCOOH ","\t3.702\t"]
["M06-2X\t"," 6-311++G**","SMD ","HCOOH ","\t4.201\t"]
["M06-HF\t"," 6-311++G**","SMD ","HCOOH ","\t4.248\t"]
["wB97X-D\t"," 6-311++G**","SMD ","HCOOH ","\t4.194\t"]
["HSE06\t"," 6-311++G**","SMD ","HCOOH ","\t4.129\t"]
["M06-2X\t"," 6-311++G**","\tPCM\t","HCOOH ","\t4.037\t"]
["M06-2X\t"," 6-311++G**","\tPCM\t","Pentafluorothiophenol ","\t4.503\t"]

{"sheet":"ET - CCSD(T)","index":2,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials - CCSD(T)"]
["Summary of the computed electron transfer potentials at the CCSD(T)/Def2-TZVPP/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
[1,-2.2800000000000002,2,-2.6,1.6800000000000002,-2.76,1.52]
[2,-3.01,2.39,-3.33,2.07,-3.49,1.91]
[3,-3.24,2.27,-3.56,1.9500000000000002,-3.72,1.79]
[4,-2.14,2.16,-2.46,1.84,-2.62,1.6800000000000002]
[5,-2.68,1.49,-3,1.17,-3.16,1.01]
[6,-2.84,1.88,-3.16,1.56,-3.32,1.4]
[7,-2.66,1.78,-2.98,1.45,-3.14,1.29]
[8,-2.32,2.19,-2.64,1.87,-2.8,1.71]
[9,-3.56,2.37,-3.88,2.05,-4.04,1.89]
[10,-3.34,2.3,-3.66,1.97,-3.82,1.81]
[11,-3.49,2.5,-3.81,2.18,-3.97,2.02]
[12,-3.32,2.3,-3.65,1.98,-3.81,1.82]
[13,-2.37,2.1,-2.69,1.78,-2.85,1.62]
[14,-2.8,1.58,-3.12,1.26,-3.28,1.1]
[15,-2.89,2.13,-3.21,1.81,-3.37,1.65]
[16,-2.35,2.5,-2.68,2.18,-2.84,2.02]
[17,-5.77,2.5,-6.09,2.17,-6.25,2.01]
[18,-2.98,2,-3.3,1.6800000000000002,-3.46,1.52]
[19,-4.5600000000000005,1.43,-4.88,1.11,-5.04,0.95]
[20,-2.97,1.33,-3.3,1.01,-3.46,0.85]
[21,-4.8100000000000005,1.44,-5.13,1.12,-5.29,0.96]
[22,-3.06,1.09,-3.38,0.77,-3.54,0.61]
[23,-3.85,0.68,-4.17,0.35,-4.33,0.19]
[24,-3.12,1.06,-3.44,0.74,-3.6,0.58]
[25,-4.26,1.06,-4.59,0.74,-4.75,0.58]
[26,-3.24,0.93,-3.56,0.6,-3.72,0.44]
[27,-3.86,0.56,-4.18,0.23,-4.34,0.07]
[28,-2.99,1.18,-3.31,0.86,-3.47,0.7]
[29,-2.77,2.13,-3.09,1.81,-3.25,1.65]
[30,-3.27,2.05,-3.59,1.72,-3.75,1.56]
[31,-3.8,1.55,-4.12,1.22,-4.28,1.06]
[32,-3.39,2.19,-3.71,1.87,-3.87,1.71]
[33,-3.1,1.35,-3.42,1.03,-3.58,0.87]
[34,-1.81,2.39,-2.13,2.07,-2.29,1.91]
[35,-4.16,1.67,-4.49,1.35,-4.65,1.19]
[36,-3.41,2.5300000000000002,-3.73,2.21,-3.89,2.05]
[37,-2.88,1.57,-3.2,1.25,-3.36,1.09]
[38,-2.63,2.06,-2.95,1.74,-3.11,1.58]
[39,-2.64,2.04,-2.96,1.72,-3.12,1.56]
[40,"     unstable     ",4.1,"     unstable     ",3.78,"     unstable     ",3.62]
[41,"     unstable     ",5.05,"     unstable     ",4.72,"     unstable     ",4.5600000000000005]
[42,"     unstable     ",3.98,"     unstable     ",3.66,"     unstable     ",3.5]
[43,"     unstable     ",2.33,"     unstable     ",2.01,"     unstable     ",1.85]
[44,"     unstable     ",4.95,"     unstable     ",4.63,"     unstable     ",4.47]
[45,-2.75,3,-3.07,2.68,-3.23,2.52]
[46,-1.8,2.94,-2.12,2.62,-2.2800000000000002,2.46]
[47,-2.75,3.12,-3.07,2.8,-3.23,2.64]
[48,-2.9,2.73,-3.23,2.41,-3.39,2.25]
[49,-2.98,2.78,-3.3,2.46,-3.46,2.3]
[50,-1.98,3,-2.3,2.67,-2.46,2.51]
[51,-3.02,1.55,-3.34,1.23,-3.5,1.07]
[52,-4.92,0.58,-5.24,0.26,-5.4,0.1]
[53,-5.28,1.41,-5.6,1.08,-5.76,0.92]
[54,-3.39,2.58,-3.71,2.26,-3.87,2.1]
[55,-2.14,2.96,-2.46,2.63,-2.62,2.47]
[56,-3.23,3.61,-3.55,3.29,-3.71,3.13]
[57,-1.21,3.46,-1.53,3.13,-1.69,2.97]
[58,-1.53,2.59,-1.85,2.27,-2.01,2.11]
[59,-1.13,5.05,-1.45,4.72,-1.61,4.5600000000000005]
[60,-2.49,2.74,-2.81,2.42,-2.97,2.26]
[61,-1.74,1.5,-2.06,1.18,-2.22,1.02]
[62,"     --     ","     --     ","     --     ","     --     ","     --     ","     --     "]
[63,-1.43,-0.45,-1.75,-0.77,-1.91,-0.93]
[64,-2.93,2.72,-3.26,2.39,-3.42,2.23]
[65,"     --     ",1.07,"     --     ",0.75,"     --     ",0.59]

{"sheet":"ET - CCSD","index":3,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – CCSD"]
["Summary of the computed electron transfer potentials at the CCSD/Def2-TZVPP/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
[1,-2.34,2.03,-2.7,1.67,-2.86,1.51]
[2,-3.02,2.35,-3.38,1.99,-3.54,1.83]
[3,-3.26,2.23,-3.62,1.86,-3.78,1.7000000000000002]
[4,-2.24,2.21,-2.6,1.85,-2.76,1.69]
[5,-2.72,1.52,-3.08,1.16,-3.24,1]
[6,-2.87,1.88,-3.24,1.52,-3.4,1.36]
[7,-2.69,1.75,-3.06,1.39,-3.22,1.23]
[8,-2.4,2.2,-2.76,1.84,-2.92,1.6800000000000002]
[9,-3.57,2.3,-3.93,1.94,-4.09,1.78]
[10,-3.35,2.24,-3.71,1.87,-3.87,1.71]
[11,-3.49,2.43,-3.85,2.07,-4.01,1.91]
[12,-3.36,2.23,-3.72,1.87,-3.88,1.71]
[13,-2.41,2.09,-2.77,1.73,-2.93,1.57]
[14,-2.79,1.62,-3.15,1.26,-3.31,1.1]
[15,-2.9,2.11,-3.26,1.75,-3.42,1.59]
[16,-2.38,2.49,-2.74,2.13,-2.9,1.97]
[17,-5.86,2.67,-6.22,2.31,-6.38,2.15]
[18,-2.98,1.98,-3.35,1.62,-3.51,1.46]
[19,-4.58,1.41,-4.94,1.05,-5.1,0.89]
[20,-2.98,1.32,-3.34,0.96,-3.5,0.8]
[21,-4.88,1.4,-5.24,1.04,-5.4,0.88]
[22,-3.07,1.11,-3.43,0.75,-3.59,0.59]
[23,-3.89,0.64,-4.25,0.28,-4.41,0.12]
[24,-3.13,1.07,-3.49,0.71,-3.65,0.55]
[25,-4.88,1.02,-5.24,0.65,-5.4,0.49]
[26,-3.24,0.92,-3.6,0.55,-3.76,0.39]
[27,-3.9,0.52,-4.26,0.16,-4.42,0]
[28,-3,1.16,-3.36,0.8,-3.52,0.64]
[29,-2.78,2.15,-3.14,1.79,-3.3,1.63]
[30,-3.31,2,-3.67,1.64,-3.83,1.48]
[31,-3.82,1.5,-4.18,1.1400000000000001,-4.34,0.98]
[32,-3.42,2.15,-3.78,1.79,-3.94,1.63]
[33,-3.13,1.38,-3.5,1.02,-3.66,0.86]
[34,-2.31,2.33,-2.67,1.97,-2.83,1.81]
[35,-4.16,1.66,-4.52,1.3,-4.68,1.1400000000000001]
[36,-3.41,2.46,-3.78,2.1,-3.94,1.94]
[37,-2.91,1.56,-3.27,1.2,-3.43,1.04]
[38,-2.67,2.09,-3.03,1.73,-3.19,1.57]
[39,-2.68,2.04,-3.04,1.6800000000000002,-3.2,1.52]
[40,"     unstable     ",4.19,"     unstable     ",3.82,"     unstable     ",3.66]
[41,"     unstable     ",5.19,"     unstable     ",4.83,"     unstable     ",4.67]
[42,"     unstable     ",4.2,"     unstable     ",3.84,"     unstable     ",3.68]
[43,"     unstable     ",2.42,"     unstable     ",2.06,"     unstable     ",1.9]
[44,"     unstable     ",5.16,"     unstable     ",4.8,"     unstable     ",4.64]
[45,-2.75,3.07,-3.11,2.71,-3.27,2.55]
[46,-1.83,2.89,-2.19,2.5300000000000002,-2.35,2.37]
[47,-2.75,3.15,-3.11,2.79,-3.27,2.63]
[48,-2.91,2.77,-3.27,2.41,-3.43,2.25]
[49,-2.98,2.84,-3.35,2.48,-3.51,2.32]
[50,-2.02,2.99,-2.38,2.63,-2.54,2.47]
[51,-3.03,1.67,-3.39,1.31,-3.55,1.15]
[52,-5,0.54,-5.37,0.18,-5.53,0.02]
[53,-5.31,1.53,-5.67,1.17,-5.83,1.01]
[54,-3.39,2.57,-3.75,2.21,-3.91,2.05]
[55,-2.16,2.91,-2.52,2.55,-2.68,2.39]
[56,-3.23,3.61,-3.59,3.24,-3.75,3.08]
[57,-1.26,3.41,-1.62,3.05,-1.78,2.89]
[58,-1.56,3.08,-1.92,2.72,-2.08,2.56]
[59,-1.1400000000000001,5.27,-1.5,4.91,-1.66,4.75]
[60,-2.49,2.74,-2.85,2.38,-3.01,2.22]
[61,-1.8,1.52,-2.16,1.16,-2.32,1]
[62,"     --     ","     --     ","     --     ","     --     ","     --     ","     --     "]
[63,-1.46,-0.49,-1.83,-0.85,-1.99,-1.01]
[64,-2.94,2.67,-3.3,2.3,-3.46,2.14]
[65,"     --     ",1.09,"     --     ",0.73,"     --     ",0.5700000000000001]

{"sheet":"ET - MP2","index":4,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – MP2"]
["Summary of the computed electron transfer potentials at the MP2/Def2-TZVPP/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
[1,-2.14,1.96,-2.45,1.65,-2.61,1.49]
[2,-2.98,2.48,-3.29,2.17,-3.45,2.01]
[3,-3.22,2.47,-3.53,2.16,-3.69,2]
[4,-2,2.3,-2.32,1.99,-2.48,1.83]
[5,-2.62,1.54,-2.93,1.23,-3.09,1.07]
[6,-2.85,1.97,-3.16,1.66,-3.32,1.5]
[7,-2.48,1.74,-2.79,1.43,-2.95,1.27]
[8,-2.22,2.35,-2.5300000000000002,2.04,-2.69,1.88]
[9,-3.5,2.5,-3.82,2.18,-3.98,2.02]
[10,-3.29,2.43,-3.6,2.12,-3.76,1.96]
[11,-3.47,2.6,-3.79,2.29,-3.95,2.13]
[12,-3.27,2.42,-3.58,2.11,-3.74,1.9500000000000002]
[13,-2.27,2.23,-2.59,1.92,-2.75,1.76]
[14,-2.8,1.7000000000000002,-3.11,1.39,-3.27,1.23]
[15,-2.88,2.26,-3.19,1.9500000000000002,-3.35,1.79]
[16,-2.3,2.62,-2.62,2.31,-2.78,2.15]
[17,-5.84,2.12,-6.15,1.81,-6.31,1.65]
[18,-2.96,2.12,-3.27,1.81,-3.43,1.65]
[19,-4.61,1.61,-4.92,1.3,-5.08,1.1400000000000001]
[20,-2.96,1.41,-3.27,1.1,-3.43,0.94]
[21,-4.88,1.63,-5.19,1.32,-5.35,1.16]
[22,-3.04,1.21,-3.35,0.9,-3.51,0.74]
[23,-3.82,0.82,-4.13,0.5,-4.29,0.34]
[24,-3.1,1.21,-3.41,0.9,-3.57,0.74]
[25,-4.88,1.25,-5.19,0.93,-5.35,0.77]
[26,-3.23,1,-3.54,0.69,-3.7,0.53]
[27,-3.83,0.69,-4.14,0.38,-4.3,0.22]
[28,-2.99,1.26,-3.3,0.95,-3.46,0.79]
[29,-2.74,2.2,-3.05,1.89,-3.21,1.73]
[30,-3.25,2.12,-3.56,1.81,-3.72,1.65]
[31,-3.78,1.6800000000000002,-4.09,1.37,-4.25,1.21]
[32,-3.32,2.24,-3.64,1.92,-3.8,1.76]
[33,-3.04,1.54,-3.36,1.23,-3.52,1.07]
[34,-2.52,2.47,-2.84,2.16,-3,2]
[35,-4.16,1.88,-4.47,1.56,-4.63,1.4]
[36,-3.56,2.82,-3.87,2.5,-4.03,2.34]
[37,-2.83,1.78,-3.14,1.47,-3.3,1.31]
[38,-2.65,2.24,-2.96,1.9300000000000002,-3.12,1.77]
[39,-2.59,2.22,-2.9,1.91,-3.06,1.75]
[40,"     unstable     ",4.06,"     unstable     ",3.74,"     unstable     ",3.58]
[41,"     unstable     ",4.99,"     unstable     ",4.68,"     unstable     ",4.52]
[42,"     unstable     ",3.7,"     unstable     ",3.39,"     unstable     ",3.23]
[43,"     unstable     ",2.2800000000000002,"     unstable     ",1.96,"     unstable     ",1.8]
[44,"     unstable     ",4.85,"     unstable     ",4.54,"     unstable     ",4.38]
[45,-2.77,3.54,-3.08,3.23,-3.24,3.07]
[46,-1.75,3.08,-2.06,2.77,-2.22,2.61]
[47,-2.77,3.65,-3.08,3.33,-3.24,3.17]
[48,-2.94,3.25,-3.25,2.94,-3.41,2.78]
[49,-3.01,3.28,-3.33,2.97,-3.49,2.81]
[50,-1.9,3.13,-2.22,2.82,-2.38,2.66]
[51,-2.97,1.42,-3.28,1.11,-3.44,0.95]
[52,-4.96,0.59,-5.27,0.27,-5.43,0.11]
[53,-5.33,1.26,-5.64,0.95,-5.8,0.79]
[54,-3.46,2.82,-3.77,2.51,-3.93,2.35]
[55,-2.06,3.08,-2.37,2.77,-2.5300000000000002,2.61]
[56,-3.3,4.07,-3.61,3.76,-3.77,3.6]
[57,-1.13,3.58,-1.44,3.27,-1.6,3.11]
[58,-1.47,3.28,-1.78,2.97,-1.94,2.81]
[59,-1.15,5.04,-1.47,4.72,-1.63,4.5600000000000005]
[60,-2.45,2.98,-2.77,2.67,-2.93,2.51]
[61,-1.53,1.41,-1.84,1.1,-2,0.94]
[62,"     --     ","     --     ","     --     ","     --     ","     --     ","     --!     "]
[63,-1.37,-0.16,-1.6800000000000002,-0.47,-1.84,-0.63]
[64,-2.91,2.8,-3.23,2.49,-3.39,2.33]
[65,"     --     ",1.24,"     --     ",0.93,"     --     ",0.77]

{"sheet":"ET - B97D","index":5,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – B97D"]
["Summary of the computed electron transfer potentials at the B97D/6-311++G**/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
[1,-2.3,1.34,-2.31,1.32,-2.47,1.16]
[2,-3.15,1.9,-3.17,1.89,-3.33,1.73]
[3,-3.21,1.52,-3.23,1.51,-3.39,1.35]
[4,-1.97,1.3,-1.98,1.28,-2.14,1.12]
[5,-2.64,0.72,-2.65,0.71,-2.81,0.55]
[6,-2.76,1.1400000000000001,-2.78,1.12,-2.94,0.96]
[7,-2.59,1.01,-2.61,0.99,-2.77,0.83]
[8,-2.24,1.33,-2.26,1.32,-2.42,1.16]
[9,-4.19,1.6,-4.21,1.58,-4.37,1.42]
[10,-3.37,1.59,-3.39,1.57,-3.55,1.41]
[11,-3.43,1.75,-3.44,1.74,-3.6,1.58]
[12,-3.17,1.61,-3.19,1.6,-3.35,1.44]
[13,-2.37,1.28,-2.38,1.26,-2.54,1.1]
[14,-2.91,1.07,-2.93,1.06,-3.09,0.9]
[15,-3,1.59,-3.01,1.58,-3.17,1.42]
[16,-2.31,1.9500000000000002,-2.32,1.94,-2.48,1.78]
[17,-4.2,1.66,-4.22,1.64,-4.38,1.48]
[18,-3.07,1.41,-3.08,1.4,-3.24,1.24]
[19,-3.97,0.86,-3.98,0.85,-4.14,0.69]
[20,-3.12,0.84,-3.13,0.82,-3.29,0.66]
[21,-4,0.86,-4.02,0.84,-4.18,0.68]
[22,-3.21,0.59,-3.22,0.58,-3.38,0.42]
[23,-3.67,0.09,-3.68,0.08,-3.84,-0.08]
[24,-3.26,0.5700000000000001,-3.27,0.56,-3.43,0.4]
[25,-4.07,0.5,-4.08,0.49,-4.24,0.33]
[26,-3.34,0.34,-3.35,0.33,-3.51,0.17]
[27,-3.67,-0.02,-3.68,-0.04,-3.84,-0.2]
[28,-3.12,0.63,-3.14,0.62,-3.3,0.46]
[29,-2.74,1.52,-2.76,1.5,-2.92,1.34]
[30,-3.09,1.53,-3.1,1.51,-3.26,1.35]
[31,-4.08,1.1400000000000001,-4.09,1.12,-4.25,0.96]
[32,-3.31,1.73,-3.33,1.72,-3.49,1.56]
[33,-3.07,0.71,-3.08,0.7,-3.24,0.54]
[34,-2.27,1.47,-2.29,1.45,-2.45,1.29]
[35,-3.13,1.15,-3.15,1.1400000000000001,-3.31,0.98]
[36,-3.39,2.2,-3.41,2.19,-3.57,2.03]
[37,-2.93,1.03,-2.94,1.01,-3.1,0.85]
[38,-2.61,1.42,-2.63,1.41,-2.79,1.25]
[39,-2.72,1.49,-2.73,1.48,-2.89,1.32]
[40,"     unstable     ",3.59,"     unstable     ",3.58,"     unstable     ",3.42]
[41,"     unstable     ",4.27,"     unstable     ",4.26,"     unstable     ",4.1]
[42,"     unstable     ",2.91,"     unstable     ",2.89,"     unstable     ",2.73]
[43,"     unstable     ",1.86,"     unstable     ",1.85,"     unstable     ",1.69]
[44,"     unstable     ",3.45,"     unstable     ",3.43,"     unstable     ",3.27]
[45,-2.73,2.04,-2.75,2.02,-2.91,1.86]
[46,-1.75,2.33,-1.76,2.32,-1.92,2.16]
[47,-2.76,2.25,-2.77,2.24,-2.93,2.08]
[48,-2.87,1.91,-2.88,1.9,-3.04,1.74]
[49,-2.97,1.83,-2.99,1.81,-3.15,1.65]
[50,-1.92,2.14,-1.9300000000000002,2.13,-2.09,1.97]
[51,-2.97,0.96,-2.98,0.95,-3.14,0.79]
[52,-4.16,0.23,-4.17,0.22,-4.33,0.06]
[53,-4.17,1.03,-4.19,1.02,-4.35,0.86]
[54,-3.37,2.04,-3.38,2.02,-3.54,1.86]
[55,-2.11,2.37,-2.13,2.35,-2.29,2.19]
[56,-3.17,2.92,-3.18,2.91,-3.34,2.75]
[57,-1.13,2.9,-1.1400000000000001,2.88,-1.3,2.72]
[58,-1.39,2.67,-1.41,2.65,-1.57,2.49]
[59,-0.87,4.21,-0.89,4.2,-1.05,4.04]
[60,-2.58,2.17,-2.6,2.15,-2.76,1.99]
[61,-1.76,0.8,-1.78,0.79,-1.94,0.63]
[62,-1.71,0.72,-1.72,0.7,-1.88,0.54]
[63,-1.64,-0.33,-1.66,-0.34,-1.82,-0.5]
[64,-3.03,2.2,-3.05,2.18,-3.21,2.02]
[65,"     --     ",0.59,"     --     ",0.58,"     --     ",0.42]

{"sheet":"ET - B3LYP-D3","index":6,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – B3LYP-D3"]
["Summary of the computed electron transfer potentials at the B3LYP-D3/6-311++G**/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
[1,-2.37,1.45,-2.34,1.49,-2.5,1.33]
[2,-3.13,1.88,-3.1,1.92,-3.26,1.76]
[3,-3.34,1.72,-3.3,1.75,-3.46,1.59]
[4,-2.09,1.47,-2.06,1.5,-2.22,1.34]
[5,-2.71,0.92,-2.67,0.95,-2.83,0.79]
[6,-2.82,1.27,-2.78,1.3,-2.94,1.1400000000000001]
[7,-2.64,1.1,-2.6,1.1400000000000001,-2.76,0.98]
[8,-2.33,1.44,-2.29,1.48,-2.45,1.32]
[9,-3.56,1.72,-3.52,1.75,-3.68,1.59]
[10,-3.41,1.72,-3.37,1.76,-3.53,1.6]
[11,-3.42,1.91,-3.38,1.94,-3.54,1.78]
[12,-3.18,1.64,-3.15,1.6800000000000002,-3.31,1.52]
[13,-2.35,1.43,-2.32,1.47,-2.48,1.31]
[14,-2.93,1.2,-2.9,1.24,-3.06,1.08]
[15,-3.01,1.7000000000000002,-2.98,1.73,-3.14,1.57]
[16,-2.34,2.09,-2.31,2.12,-2.47,1.96]
[17,-4.29,1.97,-4.26,2,-4.42,1.84]
[18,-3.16,1.59,-3.13,1.63,-3.29,1.47]
[19,-4.31,1.53,-4.28,1.56,-4.44,1.4]
[20,-3.12,0.92,-3.08,0.96,-3.24,0.8]
[21,-3.81,0.97,-3.78,1,-3.94,0.84]
[22,-3.22,0.68,-3.18,0.72,-3.34,0.56]
[23,-3.64,0.19,-3.61,0.22,-3.77,0.06]
[24,-3.28,0.64,-3.24,0.68,-3.4,0.52]
[25,-3.82,0.59,-3.78,0.62,-3.94,0.46]
[26,-3.34,0.45,-3.31,0.48,-3.47,0.32]
[27,-3.65,0.07,-3.61,0.1,-3.77,-0.06]
[28,-3.15,0.73,-3.11,0.76,-3.27,0.6]
[29,-2.78,1.65,-2.74,1.69,-2.9,1.53]
[30,-3.11,1.63,-3.07,1.66,-3.23,1.5]
[31,-3.72,1.25,-3.69,1.29,-3.85,1.13]
[32,-3.32,1.82,-3.28,1.85,-3.44,1.69]
[33,-3.15,0.85,-3.12,0.88,-3.28,0.72]
[34,-2.32,2.18,-2.29,2.22,-2.45,2.06]
[35,-3.45,1.27,-3.42,1.31,-3.58,1.15]
[36,-3.39,2.26,-3.36,2.3,-3.52,2.14]
[37,-2.98,1.13,-2.95,1.16,-3.11,1]
[38,-2.67,1.56,-2.63,1.6,-2.79,1.44]
[39,-2.75,1.61,-2.71,1.65,-2.87,1.49]
[40,"     unstable     ",3.74,"     unstable     ",3.77,"     unstable     ",3.61]
[41,"     unstable     ",4.7,"     unstable     ",4.73,"     unstable     ",4.57]
[42,"     unstable     ",3.32,"     unstable     ",3.35,"     unstable     ",3.19]
[43,"     unstable     ",2.03,"     unstable     ",2.06,"     unstable     ",1.9]
[44,"     unstable     ",4.15,"     unstable     ",4.18,"     unstable     ",4.02]
[45,-2.71,2.4,-2.68,2.44,-2.84,2.2800000000000002]
[46,-1.78,2.52,-1.75,2.55,-1.91,2.39]
[47,-2.7,2.56,-2.66,2.59,-2.82,2.43]
[48,-2.86,2.21,-2.82,2.25,-2.98,2.09]
[49,-2.95,2.19,-2.91,2.23,-3.07,2.07]
[50,-1.98,2.4,-1.9500000000000002,2.44,-2.11,2.2800000000000002]
[51,-3,1.24,-2.96,1.28,-3.12,1.12]
[52,-3.88,0.42,-3.85,0.46,-4.01,0.3]
[53,-3.91,1.18,-3.87,1.21,-4.03,1.05]
[54,-3.34,2.18,-3.31,2.22,-3.47,2.06]
[55,-2.15,2.51,-2.11,2.55,-2.27,2.39]
[56,-3.14,3.17,-3.1,3.21,-3.26,3.05]
[57,-1.1400000000000001,3.05,-1.11,3.09,-1.27,2.93]
[58,-1.44,2.75,-1.4,2.78,-1.56,2.62]
[59,-0.9,4.66,-0.86,4.7,-1.02,4.54]
[60,-2.59,2.35,-2.56,2.38,-2.72,2.22]
[61,-1.83,0.91,-1.79,0.94,-1.9500000000000002,0.78]
[62,-1.77,0.88,-1.73,0.92,-1.89,0.76]
[63,-1.62,-0.3,-1.59,-0.27,-1.75,-0.43]
[64,-3.05,2.2800000000000002,-3.01,2.32,-3.17,2.16]
[65,"     --     ",0.68,"     --     ",0.72,"     --     ",0.56]

{"sheet":"ET - B3PW91-D3","index":7,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – B3PW91-D3"]
["Summary of the computed electron transfer potentials at the B3PW91-D3/6-311++G**/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
["1\t","\t-2.22\t","\t1.62\t","\t-2.27\t","\t1.56\t","\t-2.43\t","\t1.40\t"]
["2\t","\t-3.00\t","\t2.09\t","\t-3.05\t","\t2.04\t","\t-3.21\t","\t1.88\t"]
["3\t","\t-3.17\t","\t1.81\t","\t-3.22\t","\t1.76\t","\t-3.38\t","\t1.60\t"]
["4\t","\t-1.92\t","\t1.63\t","\t-1.97\t","\t1.58\t","\t-2.13\t","\t1.42\t"]
["5\t","\t-2.57\t","\t1.04\t","\t-2.62\t","\t0.98\t","\t-2.78\t","\t0.82\t"]
["6\t","\t-2.70\t","\t1.40\t","\t-2.76\t","\t1.35\t","\t-2.92\t","\t1.19\t"]
["7\t","\t-2.50\t","\t1.21\t","\t-2.56\t","\t1.16\t","\t-2.72\t","\t1.00\t"]
["8\t","\t-2.18\t","\t1.64\t","\t-2.23\t","\t1.59\t","\t-2.39\t","\t1.43\t"]
["9\t","\t-3.45\t","\t1.81\t","\t-3.51\t","\t1.76\t","\t-3.67\t","\t1.60\t"]
["10\t","\t-3.30\t","\t1.82\t","\t-3.35\t","\t1.77\t","\t-3.51\t","\t1.61\t"]
["11\t","\t-3.31\t","\t1.99\t","\t-3.36\t","\t1.94\t","\t-3.52\t","\t1.78\t"]
["12\t","\t-3.12\t","\t1.72\t","\t-3.17\t","\t1.67\t","\t-3.33\t","\t1.51\t"]
["13\t","\t-2.28\t","\t1.57\t","\t-2.33\t","\t1.52\t","\t-2.49\t","\t1.36\t"]
["14\t","\t-2.84\t","\t1.31\t","\t-2.89\t","\t1.26\t","\t-3.05\t","\t1.10\t"]
["15\t","\t-2.90\t","\t1.82\t","\t-2.96\t","\t1.77\t","\t-3.12\t","\t1.61\t"]
["16\t","\t-2.22\t","\t2.22\t","\t-2.27\t","\t2.16\t","\t-2.43\t","\t2.00\t"]
["17\t","\t-3.87\t","\t2.03\t","\t-3.92\t","\t1.98\t","\t-4.08\t","\t1.82\t"]
["18\t","\t-2.97\t","\t1.68\t","\t-3.02\t","\t1.62\t","\t-3.18\t","\t1.46\t"]
["19\t","\t-3.70\t","\t1.06\t","\t-3.75\t","\t1.01\t","\t-3.91\t","\t0.85\t"]
["20\t","\t-3.02\t","\t1.04\t","\t-3.07\t","\t0.99\t","\t-3.23\t","\t0.83\t"]
["21\t","\t-3.77\t","\t1.03\t","\t-3.82\t","\t0.98\t","\t-3.98\t","\t0.82\t"]
["22\t","\t-3.08\t","\t0.81\t","\t-3.14\t","\t0.76\t","\t-3.30\t","\t0.60\t"]
["23\t","\t-3.57\t","\t0.28\t","\t-3.63\t","\t0.23\t","\t-3.79\t","\t0.07\t"]
["24\t","\t-3.10\t","\t0.73\t","\t-3.15\t","\t0.68\t","\t-3.31\t","\t0.52\t"]
["25\t","\t-3.84\t","\t0.69\t","\t-3.89\t","\t0.63\t","\t-4.05\t","\t0.47\t"]
["26\t","\t-3.24\t","\t0.56\t","\t-3.29\t","\t0.51\t","\t-3.45\t","\t0.35\t"]
["27\t","\t-3.60\t","\t0.17\t","\t-3.65\t","\t0.12\t","\t-3.81\t","\t-0.04\t"]
["28\t","\t-3.01\t","\t0.85\t","\t-3.06\t","\t0.80\t","\t-3.22\t","\t0.64\t"]
["29\t","\t-2.67\t","\t1.79\t","\t-2.73\t","\t1.73\t","\t-2.89\t","\t1.57\t"]
["30\t","\t-3.13\t","\t1.71\t","\t-3.18\t","\t1.66\t","\t-3.34\t","\t1.50\t"]
["31\t","\t-3.56\t","\t1.31\t","\t-3.62\t","\t1.26\t","\t-3.78\t","\t1.10\t"]
["32\t","\t-3.25\t","\t1.91\t","\t-3.30\t","\t1.86\t","\t-3.46\t","\t1.70\t"]
["33\t","\t-3.04\t","\t0.99\t","\t-3.09\t","\t0.94\t","\t-3.25\t","\t0.78\t"]
["34\t","\t-2.25\t","\t2.29\t","\t-2.31\t","\t2.24\t","\t-2.47\t","\t2.08\t"]
["35\t","\t-3.44\t","\t1.35\t","\t-3.49\t","\t1.30\t","\t-3.65\t","\t1.14\t"]
["36\t","\t-3.32\t","\t2.39\t","\t-3.37\t","\t2.34\t","\t-3.53\t","\t2.18\t"]
["37\t","\t-2.85\t","\t1.27\t","\t-2.91\t","\t1.22\t","\t-3.07\t","\t1.06\t"]
["38\t","\t-2.53\t","\t1.71\t","\t-2.58\t","\t1.66\t","\t-2.74\t","\t1.50\t"]
["39\t","\t-2.64\t","\t1.75\t","\t-2.69\t","\t1.70\t","\t-2.85\t","\t1.54\t"]
["40\t","\tunstable\t","\t3.82\t","\tunstable\t","\t3.77\t","\tunstable\t","\t3.61\t"]
["41\t","\tunstable\t","\t4.80\t","\tunstable\t","\t4.74\t","\tunstable\t","\t4.58\t"]
["42\t","\tunstable\t","\t3.39\t","\tunstable\t","\t3.34\t","\tunstable\t","\t3.18\t"]
["43\t","\tunstable\t","\t2.15\t","\tunstable\t","\t2.09\t","\tunstable\t","\t1.93\t"]
["44\t","\tunstable\t","\t4.24\t","\tunstable\t","\t4.19\t","\tunstable\t","\t4.03\t"]
["45\t","\t-2.63\t","\t2.48\t","\t-2.68\t","\t2.42\t","\t-2.84\t","\t2.26\t"]
["46\t","\t-1.66\t","\t2.66\t","\t-1.71\t","\t2.61\t","\t-1.87\t","\t2.45\t"]
["47\t","\t-2.63\t","\t2.63\t","\t-2.68\t","\t2.58\t","\t-2.84\t","\t2.42\t"]
["48\t","\t-2.78\t","\t2.28\t","\t-2.83\t","\t2.23\t","\t-2.99\t","\t2.07\t"]
["49\t","\t-2.86\t","\t2.30\t","\t-2.92\t","\t2.25\t","\t-3.08\t","\t2.09\t"]
["50\t","\t-1.85\t","\t2.52\t","\t-1.91\t","\t2.47\t","\t-2.07\t","\t2.31\t"]
["51\t","\t-2.89\t","\t1.33\t","\t-2.94\t","\t1.27\t","\t-3.10\t","\t1.11\t"]
["52\t","\t-3.89\t","\t0.55\t","\t-3.94\t","\t0.50\t","\t-4.10\t","\t0.34\t"]
["53\t","\t-3.87\t","\t1.22\t","\t-3.93\t","\t1.17\t","\t-4.09\t","\t1.01\t"]
["54\t","\t-3.30\t","\t2.26\t","\t-3.35\t","\t2.21\t","\t-3.51\t","\t2.05\t"]
["55\t","\t-2.03\t","\t2.62\t","\t-2.08\t","\t2.57\t","\t-2.24\t","\t2.41\t"]
["56\t","\t-3.10\t","\t3.25\t","\t-3.15\t","\t3.20\t","\t-3.31\t","\t3.04\t"]
["57\t","\t-1.02\t","\t3.24\t","\t-1.08\t","\t3.19\t","\t-1.24\t","\t3.03\t"]
["58\t","\t-1.36\t","\t2.89\t","\t-1.41\t","\t2.84\t","\t-1.57\t","\t2.68\t"]
["59\t","\t-0.85\t","\t4.65\t","\t-0.90\t","\t4.60\t","\t-1.06\t","\t4.44\t"]
["60\t","\t-2.48\t","\t2.43\t","\t-2.53\t","\t2.37\t","\t-2.69\t","\t2.21\t"]
["61\t","\t-1.66\t","\t1.07\t","\t-1.71\t","\t1.02\t","\t-1.87\t","\t0.86\t"]
["62\t","\t-1.63\t","\t1.07\t","\t-1.68\t","\t1.02\t","\t-1.84\t","\t0.86\t"]
["63\t","\t-1.52\t","\t-0.17\t","\t-1.57\t","\t-0.22\t","\t-1.73\t","\t-0.38\t"]
["64\t","\t-2.90\t","\t2.43\t","\t-2.95\t","\t2.38\t","\t-3.11\t","\t2.22\t"]
["65\t","\t--\t","\t0.78\t","\t--\t","\t0.73\t","\t--\t","\t0.57\t"]

{"sheet":"ET - PBE0-D3","index":8,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – PBE0-D3"]
["Summary of the computed electron transfer potentials at the PBE0-D3/6-311++G**/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
["1\t","\t-2.15\t","\t1.71\t","\t-2.32\t","\t1.55\t","\t-2.48\t","\t1.39\t"]
["2\t","\t-2.92\t","\t2.14\t","\t-3.09\t","\t1.97\t","\t-3.25\t","\t1.81\t"]
["3\t","\t-3.12\t","\t1.95\t","\t-3.29\t","\t1.78\t","\t-3.45\t","\t1.62\t"]
["4\t","\t-1.86\t","\t1.74\t","\t-2.03\t","\t1.58\t","\t-2.19\t","\t1.42\t"]
["5\t","\t-2.50\t","\t1.14\t","\t-2.67\t","\t0.97\t","\t-2.83\t","\t0.81\t"]
["6\t","\t-2.64\t","\t1.50\t","\t-2.81\t","\t1.33\t","\t-2.97\t","\t1.17\t"]
["7\t","\t-2.43\t","\t1.29\t","\t-2.59\t","\t1.12\t","\t-2.75\t","\t0.96\t"]
["8\t","\t-2.10\t","\t1.74\t","\t-2.27\t","\t1.57\t","\t-2.43\t","\t1.41\t"]
["9\t","\t-3.38\t","\t1.88\t","\t-3.54\t","\t1.71\t","\t-3.70\t","\t1.55\t"]
["10\t","\t-3.22\t","\t1.90\t","\t-3.39\t","\t1.73\t","\t-3.55\t","\t1.57\t"]
["11\t","\t-3.23\t","\t2.07\t","\t-3.40\t","\t1.90\t","\t-3.56\t","\t1.74\t"]
["12\t","\t-3.04\t","\t1.78\t","\t-3.21\t","\t1.62\t","\t-3.37\t","\t1.46\t"]
["13\t","\t-2.21\t","\t1.66\t","\t-2.38\t","\t1.49\t","\t-2.54\t","\t1.33\t"]
["14\t","\t-2.76\t","\t1.39\t","\t-2.93\t","\t1.22\t","\t-3.09\t","\t1.06\t"]
["15\t","\t-2.82\t","\t1.91\t","\t-2.99\t","\t1.74\t","\t-3.15\t","\t1.58\t"]
["16\t","\t-2.15\t","\t2.30\t","\t-2.32\t","\t2.13\t","\t-2.48\t","\t1.97\t"]
["17\t","\t-3.74\t","\t2.10\t","\t-3.91\t","\t1.93\t","\t-4.07\t","\t1.77\t"]
["18\t","\t-2.89\t","\t1.77\t","\t-3.06\t","\t1.60\t","\t-3.22\t","\t1.44\t"]
["19\t","\t-3.60\t","\t1.13\t","\t-3.77\t","\t0.96\t","\t-3.93\t","\t0.80\t"]
["20\t","\t-2.93\t","\t1.12\t","\t-3.10\t","\t0.95\t","\t-3.26\t","\t0.79\t"]
["21\t","\t-3.66\t","\t1.11\t","\t-3.83\t","\t0.94\t","\t-3.99\t","\t0.78\t"]
["22\t","\t-3.00\t","\t0.90\t","\t-3.17\t","\t0.73\t","\t-3.33\t","\t0.57\t"]
["23\t","\t-3.47\t","\t0.35\t","\t-3.64\t","\t0.18\t","\t-3.80\t","\t0.02\t"]
["24\t","\t-3.07\t","\t0.85\t","\t-3.24\t","\t0.68\t","\t-3.40\t","\t0.52\t"]
["25\t","\t-3.70\t","\t0.76\t","\t-3.87\t","\t0.59\t","\t-4.03\t","\t0.43\t"]
["26\t","\t-3.16\t","\t0.65\t","\t-3.33\t","\t0.48\t","\t-3.49\t","\t0.32\t"]
["27\t","\t-3.49\t","\t0.24\t","\t-3.66\t","\t0.07\t","\t-3.82\t","\t-0.09\t"]
["28\t","\t-2.93\t","\t0.93\t","\t-3.10\t","\t0.76\t","\t-3.26\t","\t0.60\t"]
["29\t","\t-2.61\t","\t1.88\t","\t-2.77\t","\t1.71\t","\t-2.93\t","\t1.55\t"]
["30\t","\t-3.00\t","\t1.78\t","\t-3.17\t","\t1.61\t","\t-3.33\t","\t1.45\t"]
["31\t","\t-3.52\t","\t1.39\t","\t-3.69\t","\t1.22\t","\t-3.85\t","\t1.06\t"]
["32\t","\t-3.19\t","\t1.98\t","\t-3.36\t","\t1.81\t","\t-3.52\t","\t1.65\t"]
["33\t","\t-2.98\t","\t1.09\t","\t-3.15\t","\t0.92\t","\t-3.31\t","\t0.76\t"]
["34\t","\t-2.18\t","\t2.36\t","\t-2.35\t","\t2.19\t","\t-2.51\t","\t2.03\t"]
["35\t","\t-3.36\t","\t1.42\t","\t-3.53\t","\t1.25\t","\t-3.69\t","\t1.09\t"]
["36\t","\t-3.27\t","\t2.46\t","\t-3.43\t","\t2.29\t","\t-3.59\t","\t2.13\t"]
["37\t","\t-2.78\t","\t1.36\t","\t-2.95\t","\t1.19\t","\t-3.11\t","\t1.03\t"]
["38\t","\t-2.40\t","\t1.81\t","\t-2.57\t","\t1.64\t","\t-2.73\t","\t1.48\t"]
["39\t","\t-2.57\t","\t1.84\t","\t-2.74\t","\t1.67\t","\t-2.90\t","\t1.51\t"]
["40\t","\tunstable\t","\t3.92\t","\tunstable\t","\t3.75\t","\tunstable\t","\t3.59\t"]
["41\t","\tunstable\t","\t4.93\t","\tunstable\t","\t4.76\t","\tunstable\t","\t4.60\t"]
["42\t","\tunstable\t","\t3.54\t","\tunstable\t","\t3.37\t","\tunstable\t","\t3.21\t"]
["43\t","\tunstable\t","\t2.22\t","\tunstable\t","\t2.06\t","\tunstable\t","\t1.90\t"]
["44\t","\tunstable\t","\t4.38\t","\tunstable\t","\t4.21\t","\tunstable\t","\t4.05\t"]
["45\t","\t-2.55\t","\t2.59\t","\t-2.72\t","\t2.42\t","\t-2.88\t","\t2.26\t"]
["46\t","\t-1.59\t","\t2.97\t","\t-1.75\t","\t2.80\t","\t-1.91\t","\t2.64\t"]
["47\t","\t-2.56\t","\t2.74\t","\t-2.73\t","\t2.57\t","\t-2.89\t","\t2.41\t"]
["48\t","\t-2.70\t","\t2.39\t","\t-2.87\t","\t2.22\t","\t-3.03\t","\t2.06\t"]
["49\t","\t-2.79\t","\t2.44\t","\t-2.96\t","\t2.27\t","\t-3.12\t","\t2.11\t"]
["50\t","\t-1.78\t","\t2.65\t","\t-1.95\t","\t2.48\t","\t-2.11\t","\t2.32\t"]
["51\t","\t-2.81\t","\t1.43\t","\t-2.98\t","\t1.26\t","\t-3.14\t","\t1.10\t"]
["52\t","\t-3.76\t","\t1.21\t","\t-3.93\t","\t1.04\t","\t-4.09\t","\t0.88\t"]
["53\t","\t-3.76\t","\t1.30\t","\t-3.93\t","\t1.14\t","\t-4.09\t","\t0.98\t"]
["54\t","\t-3.22\t","\t2.34\t","\t-3.39\t","\t2.17\t","\t-3.55\t","\t2.01\t"]
["55\t","\t-1.95\t","\t2.75\t","\t-2.12\t","\t2.58\t","\t-2.28\t","\t2.42\t"]
["56\t","\t-3.02\t","\t3.34\t","\t-3.19\t","\t3.17\t","\t-3.35\t","\t3.01\t"]
["57\t","\t-0.96\t","\t3.33\t","\t-1.13\t","\t3.17\t","\t-1.29\t","\t3.01\t"]
["58\t","\t-1.29\t","\t2.96\t","\t-1.46\t","\t2.80\t","\t-1.62\t","\t2.64\t"]
["59\t","\t-0.83\t","\t4.78\t","\t-1.00\t","\t4.61\t","\t-1.16\t","\t4.45\t"]
["60\t","\t-2.40\t","\t2.50\t","\t-2.57\t","\t2.33\t","\t-2.73\t","\t2.17\t"]
["61\t","\t-1.58\t","\t1.17\t","\t-1.75\t","\t1.00\t","\t-1.91\t","\t0.84\t"]
["62\t","\t-1.52\t","\t1.19\t","\t-1.69\t","\t1.02\t","\t-1.85\t","\t0.86\t"]
["63\t","\t-1.45\t","\t-0.14\t","\t-1.62\t","\t-0.31\t","\t-1.78\t","\t-0.47\t"]
["64\t","\t-2.85\t","\t2.52\t","\t-3.02\t","\t2.35\t","\t-3.18\t","\t2.19\t"]
["65\t","\t--\t","\t0.92\t","\t--\t","\t0.75\t","\t--\t","\t0.59\t"]

{"sheet":"ET - BHandH-D3","index":9,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – BHandH-D3"]
["Summary of the computed electron transfer potentials at the BHandH-D3/6-311++G**/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
["1\t","\t-2.06\t","\t2.02\t","\t-2.63\t","\t1.44\t","\t-2.79\t","\t1.28\t"]
["2\t","\t-2.80\t","\t2.45\t","\t-3.38\t","\t1.88\t","\t-3.54\t","\t1.72\t"]
["3\t","\t-3.01\t","\t2.21\t","\t-3.59\t","\t1.63\t","\t-3.75\t","\t1.47\t"]
["4\t","\t-1.81\t","\t2.11\t","\t-2.39\t","\t1.54\t","\t-2.55\t","\t1.38\t"]
["5\t","\t-2.38\t","\t1.44\t","\t-2.96\t","\t0.86\t","\t-3.12\t","\t0.70\t"]
["6\t","\t-2.57\t","\t1.78\t","\t-3.15\t","\t1.20\t","\t-3.31\t","\t1.04\t"]
["7\t","\t-2.32\t","\t1.56\t","\t-2.89\t","\t0.98\t","\t-3.05\t","\t0.82\t"]
["8\t","\t-1.99\t","\t2.08\t","\t-2.57\t","\t1.51\t","\t-2.73\t","\t1.35\t"]
["9\t","\t-3.41\t","\t2.15\t","\t-3.99\t","\t1.57\t","\t-4.15\t","\t1.41\t"]
["10\t","\t-3.11\t","\t2.20\t","\t-3.69\t","\t1.62\t","\t-3.85\t","\t1.46\t"]
["11\t","\t-3.08\t","\t2.33\t","\t-3.66\t","\t1.75\t","\t-3.82\t","\t1.59\t"]
["12\t","\t-3.02\t","\t1.99\t","\t-3.60\t","\t1.41\t","\t-3.76\t","\t1.25\t"]
["13\t","\t-2.11\t","\t1.96\t","\t-2.69\t","\t1.39\t","\t-2.85\t","\t1.23\t"]
["14\t","\t-2.61\t","\t1.69\t","\t-3.19\t","\t1.11\t","\t-3.35\t","\t0.95\t"]
["15\t","\t-2.70\t","\t2.19\t","\t-3.27\t","\t1.61\t","\t-3.43\t","\t1.45\t"]
["16\t","\t-2.05\t","\t2.61\t","\t-2.62\t","\t2.03\t","\t-2.78\t","\t1.87\t"]
["17\t","\t-3.54\t","\t2.64\t","\t-4.12\t","\t2.07\t","\t-4.28\t","\t1.91\t"]
["18\t","\t-2.76\t","\t2.08\t","\t-3.34\t","\t1.50\t","\t-3.50\t","\t1.34\t"]
["19\t","\t-3.41\t","\t1.37\t","\t-3.99\t","\t0.79\t","\t-4.15\t","\t0.63\t"]
["20\t","\t-2.80\t","\t1.36\t","\t-3.38\t","\t0.79\t","\t-3.54\t","\t0.63\t"]
["21\t","\t-3.46\t","\t1.41\t","\t-4.04\t","\t0.83\t","\t-4.20\t","\t0.67\t"]
["22\t","\t-2.87\t","\t1.17\t","\t-3.44\t","\t0.59\t","\t-3.60\t","\t0.43\t"]
["23\t","\t-3.34\t","\t0.65\t","\t-3.92\t","\t0.07\t","\t-4.08\t","\t-0.09\t"]
["24\t","\t-2.88\t","\t1.09\t","\t-3.46\t","\t0.52\t","\t-3.62\t","\t0.36\t"]
["25\t","\t-3.47\t","\t1.09\t","\t-4.05\t","\t0.51\t","\t-4.21\t","\t0.35\t"]
["26\t","\t-3.04\t","\t0.92\t","\t-3.61\t","\t0.34\t","\t-3.77\t","\t0.18\t"]
["27\t","\t-3.37\t","\t0.52\t","\t-3.95\t","\t-0.06\t","\t-4.11\t","\t-0.22\t"]
["28\t","\t-2.77\t","\t1.17\t","\t-3.35\t","\t0.59\t","\t-3.51\t","\t0.43\t"]
["29\t","\t-2.51\t","\t2.18\t","\t-3.09\t","\t1.61\t","\t-3.25\t","\t1.45\t"]
["30\t","\t-2.92\t","\t2.03\t","\t-3.50\t","\t1.45\t","\t-3.66\t","\t1.29\t"]
["31\t","\t-3.45\t","\t1.63\t","\t-4.03\t","\t1.05\t","\t-4.19\t","\t0.89\t"]
["32\t","\t-3.10\t","\t2.23\t","\t-3.68\t","\t1.65\t","\t-3.84\t","\t1.49\t"]
["33\t","\t-2.92\t","\t1.41\t","\t-3.50\t","\t0.84\t","\t-3.66\t","\t0.68\t"]
["34\t","\t-2.02\t","\t2.62\t","\t-2.60\t","\t2.04\t","\t-2.76\t","\t1.88\t"]
["35\t","\t-3.20\t","\t1.70\t","\t-3.77\t","\t1.12\t","\t-3.93\t","\t0.96\t"]
["36\t","\t-3.21\t","\t2.72\t","\t-3.78\t","\t2.15\t","\t-3.94\t","\t1.99\t"]
["37\t","\t-2.68\t","\t1.64\t","\t-3.26\t","\t1.06\t","\t-3.42\t","\t0.90\t"]
["38\t","\t-2.36\t","\t2.13\t","\t-2.93\t","\t1.55\t","\t-3.09\t","\t1.39\t"]
["39\t","\t-2.49\t","\t2.13\t","\t-3.06\t","\t1.55\t","\t-3.22\t","\t1.39\t"]
["40\t","\tunstable\t","\t4.62\t","\tunstable\t","\t4.05\t","\tunstable\t","\t3.89\t"]
["41\t","\tunstable\t","\t5.42\t","\tunstable\t","\t4.84\t","\tunstable\t","\t4.68\t"]
["42\t","\tunstable\t","\t4.04\t","\tunstable\t","\t3.47\t","\tunstable\t","\t3.31\t"]
["43\t","\tunstable\t","\t2.60\t","\tunstable\t","\t2.03\t","\tunstable\t","\t1.87\t"]
["44\t","\tunstable\t","\t5.07\t","\tunstable\t","\t4.49\t","\tunstable\t","\t4.33\t"]
["45\t","\t-2.41\t","\t3.10\t","\t-2.99\t","\t2.52\t","\t-3.15\t","\t2.36\t"]
["46\t","\t-1.46\t","\t3.31\t","\t-2.04\t","\t2.73\t","\t-2.20\t","\t2.57\t"]
["47\t","\t-2.44\t","\t3.13\t","\t-3.02\t","\t2.55\t","\t-3.18\t","\t2.39\t"]
["48\t","\t-2.58\t","\t2.83\t","\t-3.16\t","\t2.26\t","\t-3.32\t","\t2.10\t"]
["49\t","\t-2.68\t","\t2.92\t","\t-3.25\t","\t2.34\t","\t-3.41\t","\t2.18\t"]
["50\t","\t-1.66\t","\t3.16\t","\t-2.24\t","\t2.59\t","\t-2.40\t","\t2.43\t"]
["51\t","\t-2.69\t","\t1.91\t","\t-3.27\t","\t1.33\t","\t-3.43\t","\t1.17\t"]
["52\t","\t-3.59\t","\t1.68\t","\t-4.17\t","\t1.10\t","\t-4.33\t","\t0.94\t"]
["53\t","\t-3.50\t","\t1.64\t","\t-4.08\t","\t1.06\t","\t-4.24\t","\t0.90\t"]
["54\t","\t-3.12\t","\t2.67\t","\t-3.70\t","\t2.09\t","\t-3.86\t","\t1.93\t"]
["55\t","\t-1.83\t","\t3.00\t","\t-2.41\t","\t2.42\t","\t-2.57\t","\t2.26\t"]
["56\t","\t-2.94\t","\t3.90\t","\t-3.52\t","\t3.32\t","\t-3.68\t","\t3.16\t"]
["57\t","\t-0.82\t","\t3.60\t","\t-1.40\t","\t3.02\t","\t-1.56\t","\t2.86\t"]
["58\t","\t-1.15\t","\t3.19\t","\t-1.73\t","\t2.61\t","\t-1.89\t","\t2.45\t"]
["59\t","\t-0.72\t","\t5.37\t","\t-1.29\t","\t4.79\t","\t-1.45\t","\t4.63\t"]
["60\t","\t-2.27\t","\t2.76\t","\t-2.84\t","\t2.18\t","\t-3.00\t","\t2.02\t"]
["61\t","\t-1.48\t","\t1.46\t","\t-2.05\t","\t0.88\t","\t-2.21\t","\t0.72\t"]
["62\t","\t-1.38\t","\t1.42\t","\t-1.96\t","\t0.85\t","\t-2.12\t","\t0.69\t"]
["63\t","\t-1.26\t","\t0.10\t","\t-1.84\t","\t-0.47\t","\t-2.00\t","\t-0.63\t"]
["64\t","\t-2.79\t","\t2.79\t","\t-3.37\t","\t2.22\t","\t-3.53\t","\t2.06\t"]
["65\t","\t--\t","\t1.16\t","\t--\t","\t0.58\t","\t--\t","\t0.42\t"]

{"sheet":"ET - M06-2X","index":10,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – M06-2X"]
["Summary of the computed electron transfer potentials at the M06-2X/6-311++G**/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
["1\t","\t-2.24\t","\t1.90\t","\t-2.35\t","\t1.79\t","\t-2.51\t","\t1.63\t"]
["2\t","\t-3.06\t","\t2.36\t","\t-3.17\t","\t2.24\t","\t-3.33\t","\t2.08\t"]
["3\t","\t-3.22\t","\t2.11\t","\t-3.33\t","\t2.00\t","\t-3.49\t","\t1.84\t"]
["4\t","\t-2.01\t","\t2.01\t","\t-2.13\t","\t1.90\t","\t-2.29\t","\t1.74\t"]
["5\t","\t-2.59\t","\t1.40\t","\t-2.71\t","\t1.29\t","\t-2.87\t","\t1.13\t"]
["6\t","\t-2.77\t","\t1.67\t","\t-2.88\t","\t1.55\t","\t-3.04\t","\t1.39\t"]
["7\t","\t-2.55\t","\t1.47\t","\t-2.66\t","\t1.36\t","\t-2.82\t","\t1.20\t"]
["8\t","\t-2.21\t","\t1.96\t","\t-2.32\t","\t1.85\t","\t-2.48\t","\t1.69\t"]
["9\t","\t-3.52\t","\t2.03\t","\t-3.63\t","\t1.92\t","\t-3.79\t","\t1.76\t"]
["10\t","\t-3.34\t","\t2.00\t","\t-3.46\t","\t1.89\t","\t-3.62\t","\t1.73\t"]
["11\t","\t-3.37\t","\t2.15\t","\t-3.48\t","\t2.03\t","\t-3.64\t","\t1.87\t"]
["12\t","\t-3.18\t","\t1.96\t","\t-3.29\t","\t1.85\t","\t-3.45\t","\t1.69\t"]
["13\t","\t-2.32\t","\t1.87\t","\t-2.43\t","\t1.76\t","\t-2.59\t","\t1.60\t"]
["14\t","\t-2.82\t","\t1.54\t","\t-2.93\t","\t1.43\t","\t-3.09\t","\t1.27\t"]
["15\t","\t-2.89\t","\t2.04\t","\t-3.01\t","\t1.93\t","\t-3.17\t","\t1.77\t"]
["16\t","\t-2.26\t","\t2.47\t","\t-2.37\t","\t2.36\t","\t-2.53\t","\t2.20\t"]
["17\t","\t-4.00\t","\t2.34\t","\t-4.11\t","\t2.23\t","\t-4.27\t","\t2.07\t"]
["18\t","\t-2.97\t","\t1.92\t","\t-3.08\t","\t1.80\t","\t-3.24\t","\t1.64\t"]
["19\t","\t-3.75\t","\t1.31\t","\t-3.86\t","\t1.20\t","\t-4.02\t","\t1.04\t"]
["20\t","\t-2.99\t","\t1.27\t","\t-3.10\t","\t1.16\t","\t-3.26\t","\t1.00\t"]
["21\t","\t-3.80\t","\t1.32\t","\t-3.91\t","\t1.21\t","\t-4.07\t","\t1.05\t"]
["22\t","\t-3.09\t","\t1.09\t","\t-3.20\t","\t0.98\t","\t-3.36\t","\t0.82\t"]
["23\t","\t-3.54\t","\t0.52\t","\t-3.65\t","\t0.41\t","\t-3.81\t","\t0.25\t"]
["24\t","\t-3.13\t","\t1.03\t","\t-3.24\t","\t0.92\t","\t-3.40\t","\t0.76\t"]
["25\t","\t-3.82\t","\t0.93\t","\t-3.93\t","\t0.82\t","\t-4.09\t","\t0.66\t"]
["26\t","\t-3.20\t","\t0.80\t","\t-3.31\t","\t0.68\t","\t-3.47\t","\t0.52\t"]
["27\t","\t-3.52\t","\t0.39\t","\t-3.63\t","\t0.28\t","\t-3.79\t","\t0.12\t"]
["28\t","\t-2.98\t","\t1.08\t","\t-3.09\t","\t0.97\t","\t-3.25\t","\t0.81\t"]
["29\t","\t-2.73\t","\t2.05\t","\t-2.85\t","\t1.94\t","\t-3.01\t","\t1.78\t"]
["30\t","\t-3.28\t","\t1.92\t","\t-3.39\t","\t1.81\t","\t-3.55\t","\t1.65\t"]
["31\t","\t-3.57\t","\t1.50\t","\t-3.69\t","\t1.39\t","\t-3.85\t","\t1.23\t"]
["32\t","\t-3.30\t","\t2.09\t","\t-3.41\t","\t1.98\t","\t-3.57\t","\t1.82\t"]
["33\t","\t-3.07\t","\t1.27\t","\t-3.18\t","\t1.16\t","\t-3.34\t","\t1.00\t"]
["34\t","\t-2.26\t","\t2.42\t","\t-2.37\t","\t2.31\t","\t-2.53\t","\t2.15\t"]
["35\t","\t-3.54\t","\t1.57\t","\t-3.65\t","\t1.46\t","\t-3.81\t","\t1.30\t"]
["36\t","\t-3.34\t","\t2.53\t","\t-3.45\t","\t2.42\t","\t-3.61\t","\t2.26\t"]
["37\t","\t-2.87\t","\t1.52\t","\t-2.98\t","\t1.41\t","\t-3.14\t","\t1.25\t"]
["38\t","\t-2.55\t","\t1.99\t","\t-2.66\t","\t1.88\t","\t-2.82\t","\t1.72\t"]
["39\t","\t-2.68\t","\t2.01\t","\t-2.80\t","\t1.90\t","\t-2.96\t","\t1.74\t"]
["40\t","\tunstable\t","\t4.12\t","\tunstable\t","\t4.01\t","\tunstable\t","\t3.85\t"]
["41\t","\tunstable\t","\t5.19\t","\tunstable\t","\t5.08\t","\tunstable\t","\t4.92\t"]
["42\t","\tunstable\t","\t3.32\t","\tunstable\t","\t3.20\t","\tunstable\t","\t3.04\t"]
["43\t","\tunstable\t","\t2.17\t","\tunstable\t","\t2.06\t","\tunstable\t","\t1.90\t"]
["44\t","\tunstable\t","\t4.83\t","\tunstable\t","\t4.72\t","\tunstable\t","\t4.56\t"]
["45\t","\t-2.66\t","\t2.81\t","\t-2.77\t","\t2.70\t","\t-2.93\t","\t2.54\t"]
["46\t","\t-1.70\t","\t3.20\t","\t-1.81\t","\t3.09\t","\t-1.97\t","\t2.93\t"]
["47\t","\t-2.68\t","\t2.91\t","\t-2.79\t","\t2.80\t","\t-2.95\t","\t2.64\t"]
["48\t","\t-2.83\t","\t2.56\t","\t-2.94\t","\t2.45\t","\t-3.10\t","\t2.29\t"]
["49\t","\t-2.91\t","\t2.62\t","\t-3.02\t","\t2.51\t","\t-3.18\t","\t2.35\t"]
["50\t","\t-1.90\t","\t2.88\t","\t-2.01\t","\t2.77\t","\t-2.17\t","\t2.61\t"]
["51\t","\t-2.91\t","\t1.73\t","\t-3.02\t","\t1.61\t","\t-3.18\t","\t1.45\t"]
["52\t","\t-3.90\t","\t1.44\t","\t-4.01\t","\t1.32\t","\t-4.17\t","\t1.16\t"]
["53\t","\t-3.92\t","\t1.54\t","\t-4.03\t","\t1.43\t","\t-4.19\t","\t1.27\t"]
["54\t","\t-3.29\t","\t2.52\t","\t-3.41\t","\t2.41\t","\t-3.57\t","\t2.25\t"]
["55\t","\t-2.04\t","\t2.95\t","\t-2.16\t","\t2.84\t","\t-2.32\t","\t2.68\t"]
["56\t","\t-3.14\t","\t3.56\t","\t-3.25\t","\t3.45\t","\t-3.41\t","\t3.29\t"]
["57\t","\t-1.05\t","\t3.38\t","\t-1.16\t","\t3.27\t","\t-1.32\t","\t3.11\t"]
["58\t","\t-1.40\t","\t3.10\t","\t-1.51\t","\t2.99\t","\t-1.67\t","\t2.83\t"]
["59\t","\t-0.90\t","\t5.23\t","\t-1.01\t","\t5.12\t","\t-1.17\t","\t4.96\t"]
["60\t","\t-2.49\t","\t2.69\t","\t-2.60\t","\t2.58\t","\t-2.76\t","\t2.42\t"]
["61\t","\t-1.66\t","\t1.36\t","\t-1.77\t","\t1.25\t","\t-1.93\t","\t1.09\t"]
["62\t","\t-1.59\t","\t1.36\t","\t-1.70\t","\t1.25\t","\t-1.86\t","\t1.09\t"]
["63\t","\t-1.42\t","\t-0.19\t","\t-1.53\t","\t-0.30\t","\t-1.69\t","\t-0.46\t"]
["64\t","\t-3.00\t","\t2.63\t","\t-3.11\t","\t2.52\t","\t-3.27\t","\t2.36\t"]
["65\t","\t--\t","\t1.09\t","\t--\t","\t0.98\t","\t--\t","\t0.82\t"]

{"sheet":"ET - M06-HF","index":11,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – M06-HF"]
["Summary of the computed electron transfer potentials at the M06-HF/6-311++G**/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
["1\t","\t-2.23\t","\t2.13\t","\t-2.26\t","\t2.10\t","\t-2.42\t","\t1.94\t"]
["2\t","\t-2.96\t","\t2.49\t","\t-2.99\t","\t2.46\t","\t-3.15\t","\t2.30\t"]
["3\t","\t-3.07\t","\t2.33\t","\t-3.11\t","\t2.30\t","\t-3.27\t","\t2.14\t"]
["4\t","\t-2.05\t","\t2.32\t","\t-2.08\t","\t2.29\t","\t-2.24\t","\t2.13\t"]
["5\t","\t-2.54\t","\t1.68\t","\t-2.58\t","\t1.64\t","\t-2.74\t","\t1.48\t"]
["6\t","\t-2.78\t","\t1.87\t","\t-2.81\t","\t1.84\t","\t-2.97\t","\t1.68\t"]
["7\t","\t-2.56\t","\t1.68\t","\t-2.59\t","\t1.65\t","\t-2.75\t","\t1.49\t"]
["8\t","\t-2.28\t","\t2.23\t","\t-2.31\t","\t2.20\t","\t-2.47\t","\t2.04\t"]
["9\t","\t-3.46\t","\t2.17\t","\t-3.49\t","\t2.14\t","\t-3.65\t","\t1.98\t"]
["10\t","\t-3.38\t","\t2.06\t","\t-3.41\t","\t2.02\t","\t-3.57\t","\t1.86\t"]
["11\t","\t-3.36\t","\t2.15\t","\t-3.39\t","\t2.12\t","\t-3.55\t","\t1.96\t"]
["12\t","\t-3.19\t","\t2.15\t","\t-3.22\t","\t2.11\t","\t-3.38\t","\t1.95\t"]
["13\t","\t-2.36\t","\t2.18\t","\t-2.39\t","\t2.15\t","\t-2.55\t","\t1.99\t"]
["14\t","\t-2.74\t","\t1.75\t","\t-2.77\t","\t1.71\t","\t-2.93\t","\t1.55\t"]
["15\t","\t-2.87\t","\t2.21\t","\t-2.90\t","\t2.18\t","\t-3.06\t","\t2.02\t"]
["16\t","\t-2.23\t","\t2.71\t","\t-2.27\t","\t2.68\t","\t-2.43\t","\t2.52\t"]
["17\t","\t-3.66\t","\t2.42\t","\t-3.69\t","\t2.38\t","\t-3.85\t","\t2.22\t"]
["18\t","\t-2.93\t","\t2.07\t","\t-2.96\t","\t2.03\t","\t-3.12\t","\t1.87\t"]
["19\t","\t-3.60\t","\t1.33\t","\t-3.63\t","\t1.30\t","\t-3.79\t","\t1.14\t"]
["20\t","\t-2.96\t","\t1.39\t","\t-2.99\t","\t1.36\t","\t-3.15\t","\t1.20\t"]
["21\t","\t-3.60\t","\t1.29\t","\t-3.64\t","\t1.26\t","\t-3.80\t","\t1.10\t"]
["22\t","\t-3.04\t","\t1.20\t","\t-3.07\t","\t1.17\t","\t-3.23\t","\t1.01\t"]
["23\t","\t-3.34\t","\t0.61\t","\t-3.38\t","\t0.58\t","\t-3.54\t","\t0.42\t"]
["24\t","\t-2.99\t","\t1.10\t","\t-3.02\t","\t1.06\t","\t-3.18\t","\t0.90\t"]
["25\t","\t-3.63\t","\t1.04\t","\t-3.66\t","\t1.00\t","\t-3.82\t","\t0.84\t"]
["26\t","\t-3.09\t","\t0.92\t","\t-3.12\t","\t0.88\t","\t-3.28\t","\t0.72\t"]
["27\t","\t-3.36\t","\t0.50\t","\t-3.39\t","\t0.46\t","\t-3.55\t","\t0.30\t"]
["28\t","\t-2.39\t","\t1.24\t","\t-2.42\t","\t1.21\t","\t-2.58\t","\t1.05\t"]
["29\t","\t-2.66\t","\t2.19\t","\t-2.69\t","\t2.15\t","\t-2.85\t","\t1.99\t"]
["30\t","\t-3.14\t","\t2.07\t","\t-3.18\t","\t2.04\t","\t-3.34\t","\t1.88\t"]
["31\t","\t-3.56\t","\t1.59\t","\t-3.59\t","\t1.56\t","\t-3.75\t","\t1.40\t"]
["32\t","\t-3.34\t","\t2.22\t","\t-3.38\t","\t2.19\t","\t-3.54\t","\t2.03\t"]
["33\t","\t-2.96\t","\t1.42\t","\t-2.99\t","\t1.39\t","\t-3.15\t","\t1.23\t"]
["34\t","\t-2.18\t","\t2.38\t","\t-2.21\t","\t2.35\t","\t-2.37\t","\t2.19\t"]
["35\t","\t-3.35\t","\t1.71\t","\t-3.38\t","\t1.68\t","\t-3.54\t","\t1.52\t"]
["36\t","\t-3.36\t","\t2.60\t","\t-3.39\t","\t2.57\t","\t-3.55\t","\t2.41\t"]
["37\t","\t-2.82\t","\t1.69\t","\t-2.85\t","\t1.66\t","\t-3.01\t","\t1.50\t"]
["38\t","\t-2.54\t","\t2.21\t","\t-2.57\t","\t2.17\t","\t-2.73\t","\t2.01\t"]
["39\t","\t-2.66\t","\t2.20\t","\t-2.69\t","\t2.17\t","\t-2.85\t","\t2.01\t"]
["40\t","\tunstable\t","\t4.51\t","\tunstable\t","\t4.48\t","\tunstable\t","\t4.32\t"]
["41\t","\tunstable\t","\t5.33\t","\tunstable\t","\t5.30\t","\tunstable\t","\t5.14\t"]
["42\t","\tunstable\t","\t4.13\t","\tunstable\t","\t4.10\t","\tunstable\t","\t3.94\t"]
["43\t","\tunstable\t","\t2.98\t","\tunstable\t","\t2.95\t","\tunstable\t","\t2.79\t"]
["44\t","\tunstable\t","\t5.23\t","\tunstable\t","\t5.19\t","\tunstable\t","\t5.03\t"]
["45\t","\t-2.65\t","\t2.90\t","\t-2.68\t","\t2.87\t","\t-2.84\t","\t2.71\t"]
["46\t","\t-1.70\t","\t3.40\t","\t-1.73\t","\t3.37\t","\t-1.89\t","\t3.21\t"]
["47\t","\t-2.63\t","\t3.04\t","\t-2.66\t","\t3.01\t","\t-2.82\t","\t2.85\t"]
["48\t","\t-2.78\t","\t2.64\t","\t-2.81\t","\t2.60\t","\t-2.97\t","\t2.44\t"]
["49\t","\t-2.87\t","\t2.67\t","\t-2.90\t","\t2.64\t","\t-3.06\t","\t2.48\t"]
["50\t","\t-1.88\t","\t3.22\t","\t-1.92\t","\t3.19\t","\t-2.08\t","\t3.03\t"]
["51\t","\t-2.80\t","\t2.53\t","\t-2.83\t","\t2.50\t","\t-2.99\t","\t2.34\t"]
["52\t","\t-3.75\t","\t1.59\t","\t-3.79\t","\t1.56\t","\t-3.95\t","\t1.40\t"]
["53\t","\t-3.66\t","\t1.69\t","\t-3.69\t","\t1.66\t","\t-3.85\t","\t1.50\t"]
["54\t","\t-3.44\t","\t2.70\t","\t-3.47\t","\t2.67\t","\t-3.63\t","\t2.51\t"]
["55\t","\t-2.02\t","\t3.13\t","\t-2.05\t","\t3.10\t","\t-2.21\t","\t2.94\t"]
["56\t","\t-3.43\t","\t3.67\t","\t-3.46\t","\t3.64\t","\t-3.62\t","\t3.48\t"]
["57\t","\t-0.99\t","\t3.56\t","\t-1.02\t","\t3.53\t","\t-1.18\t","\t3.37\t"]
["58\t","\t-1.31\t","\t2.60\t","\t-1.34\t","\t2.57\t","\t-1.50\t","\t2.41\t"]
["59\t","\t-0.72\t","\t5.68\t","\t-0.75\t","\t5.65\t","\t-0.91\t","\t5.49\t"]
["60\t","\t-2.47\t","\t2.86\t","\t-2.51\t","\t2.83\t","\t-2.67\t","\t2.67\t"]
["61\t","\t-1.66\t","\t1.63\t","\t-1.69\t","\t1.60\t","\t-1.85\t","\t1.44\t"]
["62\t","\t-1.53\t","\t1.70\t","\t-1.56\t","\t1.67\t","\t-1.72\t","\t1.51\t"]
["63\t","\t-1.21\t","\t-0.16\t","\t-1.24\t","\t-0.19\t","\t-1.40\t","\t-0.35\t"]
["64\t","\t-2.97\t","\t2.74\t","\t-3.01\t","\t2.71\t","\t-3.17\t","\t2.55\t"]
["65\t","\t--\t","\t1.23\t","\t--\t","\t1.20\t","\t--\t","\t1.04\t"]

{"sheet":"ET - omegaB97X-D","index":12,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – wB97D-D"]
["Summary of the computed electron transfer potentials at the wB97X-D/6-311++G**/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
["1\t","\t-2.32\t","\t1.69\t","\t-2.40\t","\t1.60\t","\t-2.56\t","\t1.44\t"]
["2\t","\t-3.12\t","\t2.19\t","\t-3.21\t","\t2.10\t","\t-3.37\t","\t1.94\t"]
["3\t","\t-3.32\t","\t1.93\t","\t-3.40\t","\t1.84\t","\t-3.56\t","\t1.68\t"]
["4\t","\t-2.13\t","\t1.80\t","\t-2.22\t","\t1.71\t","\t-2.38\t","\t1.55\t"]
["5\t","\t-2.63\t","\t1.15\t","\t-2.72\t","\t1.06\t","\t-2.88\t","\t0.90\t"]
["6\t","\t-2.81\t","\t1.49\t","\t-2.90\t","\t1.40\t","\t-3.06\t","\t1.24\t"]
["7\t","\t-2.60\t","\t1.28\t","\t-2.68\t","\t1.19\t","\t-2.84\t","\t1.03\t"]
["8\t","\t-2.39\t","\t1.79\t","\t-2.47\t","\t1.70\t","\t-2.63\t","\t1.54\t"]
["9\t","\t-4.06\t","\t1.87\t","\t-4.15\t","\t1.79\t","\t-4.31\t","\t1.63\t"]
["10\t","\t-4.15\t","\t1.88\t","\t-4.24\t","\t1.79\t","\t-4.40\t","\t1.63\t"]
["11\t","\t-3.41\t","\t2.04\t","\t-3.50\t","\t1.96\t","\t-3.66\t","\t1.80\t"]
["12\t","\t-3.47\t","\t1.80\t","\t-3.56\t","\t1.72\t","\t-3.72\t","\t1.56\t"]
["13\t","\t-2.41\t","\t1.68\t","\t-2.49\t","\t1.60\t","\t-2.65\t","\t1.44\t"]
["14\t","\t-2.90\t","\t1.35\t","\t-2.99\t","\t1.26\t","\t-3.15\t","\t1.10\t"]
["15\t","\t-2.97\t","\t1.85\t","\t-3.06\t","\t1.76\t","\t-3.22\t","\t1.60\t"]
["16\t","\t-2.30\t","\t2.26\t","\t-2.39\t","\t2.17\t","\t-2.55\t","\t2.01\t"]
["17\t","\t-4.18\t","\t2.17\t","\t-4.27\t","\t2.09\t","\t-4.43\t","\t1.93\t"]
["18\t","\t-3.00\t","\t1.71\t","\t-3.08\t","\t1.62\t","\t-3.24\t","\t1.46\t"]
["19\t","\t-4.19\t","\t1.14\t","\t-4.28\t","\t1.06\t","\t-4.44\t","\t0.90\t"]
["20\t","\t-3.08\t","\t1.08\t","\t-3.17\t","\t0.99\t","\t-3.33\t","\t0.83\t"]
["21\t","\t-4.19\t","\t1.13\t","\t-4.27\t","\t1.04\t","\t-4.43\t","\t0.88\t"]
["22\t","\t-3.15\t","\t0.87\t","\t-3.24\t","\t0.79\t","\t-3.40\t","\t0.63\t"]
["23\t","\t-3.91\t","\t0.34\t","\t-4.00\t","\t0.25\t","\t-4.16\t","\t0.09\t"]
["24\t","\t-3.21\t","\t0.82\t","\t-3.29\t","\t0.73\t","\t-3.45\t","\t0.57\t"]
["25\t","\t-4.20\t","\t0.73\t","\t-4.28\t","\t0.65\t","\t-4.44\t","\t0.49\t"]
["26\t","\t-3.27\t","\t0.61\t","\t-3.35\t","\t0.53\t","\t-3.51\t","\t0.37\t"]
["27\t","\t-3.99\t","\t0.21\t","\t-4.08\t","\t0.13\t","\t-4.24\t","\t-0.03\t"]
["28\t","\t-3.06\t","\t0.89\t","\t-3.15\t","\t0.81\t","\t-3.31\t","\t0.65\t"]
["29\t","\t-2.80\t","\t1.88\t","\t-2.89\t","\t1.79\t","\t-3.05\t","\t1.63\t"]
["30\t","\t-3.42\t","\t1.74\t","\t-3.51\t","\t1.66\t","\t-3.67\t","\t1.50\t"]
["31\t","\t-3.72\t","\t1.27\t","\t-3.80\t","\t1.19\t","\t-3.96\t","\t1.03\t"]
["32\t","\t-4.17\t","\t1.92\t","\t-4.25\t","\t1.84\t","\t-4.41\t","\t1.68\t"]
["33\t","\t-3.14\t","\t1.07\t","\t-3.23\t","\t0.98\t","\t-3.39\t","\t0.82\t"]
["34\t","\t-2.28\t","\t1.88\t","\t-2.37\t","\t1.79\t","\t-2.53\t","\t1.63\t"]
["35\t","\t-3.65\t","\t1.41\t","\t-3.73\t","\t1.32\t","\t-3.89\t","\t1.16\t"]
["36\t","\t-3.70\t","\t2.39\t","\t-3.79\t","\t2.30\t","\t-3.95\t","\t2.14\t"]
["37\t","\t-2.94\t","\t1.32\t","\t-3.02\t","\t1.24\t","\t-3.18\t","\t1.08\t"]
["38\t","\t-2.62\t","\t1.80\t","\t-2.70\t","\t1.71\t","\t-2.86\t","\t1.55\t"]
["39\t","\t-2.75\t","\t1.80\t","\t-2.84\t","\t1.72\t","\t-3.00\t","\t1.56\t"]
["40\t","\tunstable\t","\t3.90\t","\tunstable\t","\t3.81\t","\tunstable\t","\t3.65\t"]
["41\t","\tunstable\t","\t5.02\t","\tunstable\t","\t4.93\t","\tunstable\t","\t4.77\t"]
["42\t","\tunstable\t","\t3.67\t","\tunstable\t","\t3.58\t","\tunstable\t","\t3.42\t"]
["43\t","\tunstable\t","\t2.22\t","\tunstable\t","\t2.13\t","\tunstable\t","\t1.97\t"]
["44\t","\tunstable\t","\t4.69\t","\tunstable\t","\t4.60\t","\tunstable\t","\t4.44\t"]
["45\t","\t-2.70\t","\t2.70\t","\t-2.78\t","\t2.61\t","\t-2.94\t","\t2.45\t"]
["46\t","\t-1.75\t","\t3.02\t","\t-1.84\t","\t2.94\t","\t-2.00\t","\t2.78\t"]
["47\t","\t-2.73\t","\t2.79\t","\t-2.82\t","\t2.70\t","\t-2.98\t","\t2.54\t"]
["48\t","\t-2.87\t","\t2.44\t","\t-2.96\t","\t2.36\t","\t-3.12\t","\t2.20\t"]
["49\t","\t-2.95\t","\t2.51\t","\t-3.04\t","\t2.42\t","\t-3.20\t","\t2.26\t"]
["50\t","\t-1.96\t","\t2.87\t","\t-2.05\t","\t2.79\t","\t-2.21\t","\t2.63\t"]
["51\t","\t-2.96\t","\t1.48\t","\t-3.05\t","\t1.39\t","\t-3.21\t","\t1.23\t"]
["52\t","\t-4.15\t","\t1.19\t","\t-4.23\t","\t1.10\t","\t-4.39\t","\t0.94\t"]
["53\t","\t-4.11\t","\t1.37\t","\t-4.20\t","\t1.28\t","\t-4.36\t","\t1.12\t"]
["54\t","\t-3.39\t","\t2.36\t","\t-3.47\t","\t2.27\t","\t-3.63\t","\t2.11\t"]
["55\t","\t-2.13\t","\t2.63\t","\t-2.21\t","\t2.55\t","\t-2.37\t","\t2.39\t"]
["56\t","\t-3.18\t","\t3.38\t","\t-3.27\t","\t3.30\t","\t-3.43\t","\t3.14\t"]
["57\t","\t-1.12\t","\t3.21\t","\t-1.20\t","\t3.12\t","\t-1.36\t","\t2.96\t"]
["58\t","\t-1.46\t","\t2.90\t","\t-1.54\t","\t2.82\t","\t-1.70\t","\t2.66\t"]
["59\t","\t-1.05\t","\t4.92\t","\t-1.13\t","\t4.84\t","\t-1.29\t","\t4.68\t"]
["60\t","\t-2.53\t","\t2.52\t","\t-2.62\t","\t2.43\t","\t-2.78\t","\t2.27\t"]
["61\t","\t-1.77\t","\t1.16\t","\t-1.86\t","\t1.07\t","\t-2.02\t","\t0.91\t"]
["62\t","\t-1.71\t","\t1.13\t","\t-1.79\t","\t1.05\t","\t-1.95\t","\t0.89\t"]
["63\t","\t-1.51\t","\t-0.25\t","\t-1.59\t","\t-0.33\t","\t-1.75\t","\t-0.49\t"]
["64\t","\t-3.01\t","\t2.45\t","\t-3.10\t","\t2.37\t","\t-3.26\t","\t2.21\t"]
["65\t","\t--\t","\t0.91\t","\t--\t","\t0.82\t","\t--\t","\t0.66\t"]

{"sheet":"ET - HSE06","index":13,"n_rows":69,"n_cols":7,"rows_kept":69,"cut":false,"hidden":false,"merged":[[0,0,0,6],[1,0,1,6],[2,1,2,2],[2,3,2,4],[2,5,2,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – HSE06"]
["Summary of the computed electron transfer potentials at the HSE06/6-311++G**/SMD level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
["1\t","\t-2.16\t","\t1.68\t","\t-2.31\t","\t1.53\t","\t-2.47\t","\t1.37\t"]
["2\t","\t-2.94\t","\t2.14\t","\t-3.09\t","\t1.99\t","\t-3.25\t","\t1.83\t"]
["3\t","\t-3.12\t","\t1.89\t","\t-3.27\t","\t1.74\t","\t-3.43\t","\t1.58\t"]
["4\t","\t-1.86\t","\t1.70\t","\t-2.01\t","\t1.55\t","\t-2.17\t","\t1.39\t"]
["5\t","\t-2.51\t","\t1.10\t","\t-2.66\t","\t0.95\t","\t-2.82\t","\t0.79\t"]
["6\t","\t-2.65\t","\t1.46\t","\t-2.80\t","\t1.31\t","\t-2.96\t","\t1.15\t"]
["7\t","\t-2.44\t","\t1.26\t","\t-2.59\t","\t1.11\t","\t-2.75\t","\t0.95\t"]
["8\t","\t-2.10\t","\t1.69\t","\t-2.25\t","\t1.54\t","\t-2.41\t","\t1.38\t"]
["9\t","\t-3.42\t","\t1.85\t","\t-3.57\t","\t1.70\t","\t-3.73\t","\t1.54\t"]
["10\t","\t-3.24\t","\t1.87\t","\t-3.39\t","\t1.72\t","\t-3.55\t","\t1.56\t"]
["11\t","\t-3.20\t","\t2.01\t","\t-3.35\t","\t1.86\t","\t-3.51\t","\t1.70\t"]
["12\t","\t-3.04\t","\t1.75\t","\t-3.20\t","\t1.60\t","\t-3.36\t","\t1.44\t"]
["13\t","\t-2.22\t","\t1.62\t","\t-2.37\t","\t1.47\t","\t-2.53\t","\t1.31\t"]
["14\t","\t-2.77\t","\t1.36\t","\t-2.92\t","\t1.21\t","\t-3.08\t","\t1.05\t"]
["15\t","\t-2.84\t","\t1.88\t","\t-2.99\t","\t1.73\t","\t-3.15\t","\t1.57\t"]
["16\t","\t-2.17\t","\t2.27\t","\t-2.32\t","\t2.12\t","\t-2.48\t","\t1.96\t"]
["17\t","\t-3.73\t","\t2.11\t","\t-3.88\t","\t1.96\t","\t-4.04\t","\t1.80\t"]
["18\t","\t-2.91\t","\t1.74\t","\t-3.07\t","\t1.59\t","\t-3.23\t","\t1.43\t"]
["19\t","\t-3.54\t","\t1.10\t","\t-3.70\t","\t0.95\t","\t-3.86\t","\t0.79\t"]
["20\t","\t-2.94\t","\t1.09\t","\t-3.09\t","\t0.94\t","\t-3.25\t","\t0.78\t"]
["21\t","\t-3.66\t","\t1.07\t","\t-3.81\t","\t0.92\t","\t-3.97\t","\t0.76\t"]
["22\t","\t-3.02\t","\t0.87\t","\t-3.17\t","\t0.72\t","\t-3.33\t","\t0.56\t"]
["23\t","\t-3.47\t","\t0.36\t","\t-3.63\t","\t0.21\t","\t-3.79\t","\t0.05\t"]
["24\t","\t-3.05\t","\t0.74\t","\t-3.20\t","\t0.59\t","\t-3.36\t","\t0.43\t"]
["25\t","\t-3.69\t","\t0.72\t","\t-3.84\t","\t0.57\t","\t-4.00\t","\t0.41\t"]
["26\t","\t-3.18\t","\t0.62\t","\t-3.33\t","\t0.47\t","\t-3.49\t","\t0.31\t"]
["27\t","\t-3.49\t","\t0.22\t","\t-3.64\t","\t0.07\t","\t-3.80\t","\t-0.09\t"]
["28\t","\t-2.90\t","\t0.90\t","\t-3.05\t","\t0.75\t","\t-3.21\t","\t0.59\t"]
["29\t","\t-2.61\t","\t1.85\t","\t-2.76\t","\t1.70\t","\t-2.92\t","\t1.54\t"]
["30\t","\t-3.00\t","\t1.76\t","\t-3.15\t","\t1.61\t","\t-3.31\t","\t1.45\t"]
["31\t","\t-3.78\t","\t1.35\t","\t-3.93\t","\t1.20\t","\t-4.09\t","\t1.04\t"]
["32\t","\t-3.20\t","\t1.95\t","\t-3.35\t","\t1.80\t","\t-3.51\t","\t1.64\t"]
["33\t","\t-3.00\t","\t1.06\t","\t-3.15\t","\t0.91\t","\t-3.31\t","\t0.75\t"]
["34\t","\t-2.20\t","\t2.34\t","\t-2.35\t","\t2.19\t","\t-2.51\t","\t2.03\t"]
["35\t","\t-3.36\t","\t1.40\t","\t-3.51\t","\t1.25\t","\t-3.67\t","\t1.09\t"]
["36\t","\t-3.48\t","\t2.43\t","\t-3.63\t","\t2.28\t","\t-3.79\t","\t2.12\t"]
["37\t","\t-2.80\t","\t1.33\t","\t-2.95\t","\t1.18\t","\t-3.11\t","\t1.02\t"]
["38\t","\t-2.47\t","\t1.72\t","\t-2.62\t","\t1.57\t","\t-2.78\t","\t1.41\t"]
["39\t","\t-2.59\t","\t1.81\t","\t-2.74\t","\t1.66\t","\t-2.90\t","\t1.50\t"]
["40\t","\tunstable\t","\t3.88\t","\tunstable\t","\t3.73\t","\tunstable\t","\t3.57\t"]
["41\t","\tunstable\t","\t4.87\t","\tunstable\t","\t4.72\t","\tunstable\t","\t4.56\t"]
["42\t","\tunstable\t","\t3.48\t","\tunstable\t","\t3.33\t","\tunstable\t","\t3.17\t"]
["43\t","\tunstable\t","\t2.17\t","\tunstable\t","\t2.02\t","\tunstable\t","\t1.86\t"]
["44\t","\tunstable\t","\t4.06\t","\tunstable\t","\t3.91\t","\tunstable\t","\t3.75\t"]
["45\t","\t-2.56\t","\t2.56\t","\t-2.71\t","\t2.41\t","\t-2.87\t","\t2.25\t"]
["46\t","\t-1.60\t","\t2.94\t","\t-1.75\t","\t2.79\t","\t-1.91\t","\t2.63\t"]
["47\t","\t-2.55\t","\t2.71\t","\t-2.70\t","\t2.56\t","\t-2.86\t","\t2.40\t"]
["48\t","\t-2.71\t","\t2.36\t","\t-2.86\t","\t2.21\t","\t-3.02\t","\t2.05\t"]
["49\t","\t-2.80\t","\t2.42\t","\t-2.95\t","\t2.27\t","\t-3.11\t","\t2.11\t"]
["50\t","\t-1.79\t","\t2.61\t","\t-1.94\t","\t2.46\t","\t-2.10\t","\t2.30\t"]
["51\t","\t-2.82\t","\t1.40\t","\t-2.97\t","\t1.25\t","\t-3.13\t","\t1.09\t"]
["52\t","\t-3.73\t","\t1.19\t","\t-3.88\t","\t1.04\t","\t-4.04\t","\t0.88\t"]
["53\t","\t-3.78\t","\t1.30\t","\t-3.93\t","\t1.15\t","\t-4.09\t","\t0.99\t"]
["54\t","\t-3.22\t","\t2.31\t","\t-3.37\t","\t2.16\t","\t-3.53\t","\t2.00\t"]
["55\t","\t-1.97\t","\t2.72\t","\t-2.12\t","\t2.57\t","\t-2.28\t","\t2.41\t"]
["56\t","\t-3.03\t","\t3.31\t","\t-3.18\t","\t3.16\t","\t-3.34\t","\t3.00\t"]
["57\t","\t-0.97\t","\t3.25\t","\t-1.12\t","\t3.10\t","\t-1.28\t","\t2.94\t"]
["58\t","\t-1.30\t","\t2.93\t","\t-1.45\t","\t2.78\t","\t-1.61\t","\t2.62\t"]
["59\t","\t-0.83\t","\t4.75\t","\t-0.98\t","\t4.60\t","\t-1.14\t","\t4.44\t"]
["60\t","\t-2.42\t","\t2.47\t","\t-2.57\t","\t2.32\t","\t-2.73\t","\t2.16\t"]
["61\t","\t-1.60\t","\t1.13\t","\t-1.75\t","\t0.98\t","\t-1.91\t","\t0.82\t"]
["62\t","\t-1.55\t","\t1.11\t","\t-1.70\t","\t0.96\t","\t-1.86\t","\t0.80\t"]
["63\t","\t-1.47\t","\t-0.11\t","\t-1.62\t","\t-0.26\t","\t-1.78\t","\t-0.42\t"]
["64\t","\t-2.83\t","\t2.49\t","\t-2.98\t","\t2.34\t","\t-3.14\t","\t2.18\t"]
["65\t","\t--\t","\t0.91\t","\t--\t","\t0.76\t","\t--\t","\t0.60\t"]

{"sheet":"ET - M06-2X_PCM","index":14,"n_rows":143,"n_cols":7,"rows_kept":143,"cut":false,"hidden":false,"merged":[[0,0,0,6],[4,0,4,6],[5,1,5,2],[5,3,5,4],[5,5,5,6],[75,0,75,6],[76,1,76,2],[76,3,76,4],[76,5,76,6]],"flags":["formulas_cached_only"]}
["Electron Transfer Potentials – M06-2X/PCM"]
[]
["HCOOH Reference"]
[]
["Summary of the computed electron transfer potentials at the M06-2X/6-311++G**/PCM level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     ",null,"E_{abs}(nhe)=4.28V",null,"E_{abs}(nhe)=4.44V          "]
["Compound     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     ","     Reduction     ","     Oxidation     "]
["1\t","\t-2.10\t","\t2.30\t","\t-2.34\t","\t2.06\t","\t-2.50\t","\t1.90\t"]
["2\t","\t-2.98\t","\t2.79\t","\t-3.22\t","\t2.54\t","\t-3.38\t","\t2.38\t"]
["3\t","\t-3.05\t","\t2.46\t","\t-3.29\t","\t2.22\t","\t-3.45\t","\t2.06\t"]
["4\t","\t-1.89\t","\t2.38\t","\t-2.13\t","\t2.14\t","\t-2.29\t","\t1.98\t"]
["5\t","\t-2.41\t","\t1.71\t","\t-2.65\t","\t1.47\t","\t-2.81\t","\t1.31\t"]
["6\t","\t-2.62\t","\t2.02\t","\t-2.86\t","\t1.78\t","\t-3.02\t","\t1.62\t"]
["7\t","\t-2.46\t","\t1.92\t","\t-2.70\t","\t1.67\t","\t-2.86\t","\t1.51\t"]
["8\t","\t-2.09\t","\t2.38\t","\t-2.33\t","\t2.13\t","\t-2.49\t","\t1.97\t"]
["9\t","\t-3.41\t","\t2.54\t","\t-3.65\t","\t2.30\t","\t-3.81\t","\t2.14\t"]
["10\t","\t-3.30\t","\t2.46\t","\t-3.54\t","\t2.22\t","\t-3.70\t","\t2.06\t"]
["11\t","\t-3.22\t","\t2.65\t","\t-3.46\t","\t2.41\t","\t-3.62\t","\t2.25\t"]
["12\t","\t-3.06\t","\t2.42\t","\t-3.30\t","\t2.18\t","\t-3.46\t","\t2.02\t"]
["13\t","\t-2.09\t","\t2.21\t","\t-2.34\t","\t1.97\t","\t-2.50\t","\t1.81\t"]
["14\t","\t-2.67\t","\t1.91\t","\t-2.91\t","\t1.67\t","\t-3.07\t","\t1.51\t"]
["15\t","\t-2.80\t","\t2.43\t","\t-3.04\t","\t2.19\t","\t-3.20\t","\t2.03\t"]
["16\t","\t-2.11\t","\t2.89\t","\t-2.35\t","\t2.64\t","\t-2.51\t","\t2.48\t"]
["17\t","\t-3.71\t","\t2.84\t","\t-3.95\t","\t2.59\t","\t-4.11\t","\t2.43\t"]
["18\t","\t-2.86\t","\t2.32\t","\t-3.10\t","\t2.08\t","\t-3.26\t","\t1.92\t"]
["19\t","\t-3.28\t","\t1.77\t","\t-3.52\t","\t1.53\t","\t-3.68\t","\t1.37\t"]
["20\t","\t-2.92\t","\t1.68\t","\t-3.16\t","\t1.44\t","\t-3.32\t","\t1.28\t"]
["21\t","\t-3.32\t","\t1.81\t","\t-3.56\t","\t1.57\t","\t-3.72\t","\t1.41\t"]
["22\t","\t-3.03\t","\t1.52\t","\t-3.27\t","\t1.27\t","\t-3.43\t","\t1.11\t"]
["23\t","\t-3.25\t","\t0.95\t","\t-3.49\t","\t0.71\t","\t-3.65\t","\t0.55\t"]
["24\t","\t-3.01\t","\t1.40\t","\t-3.25\t","\t1.16\t","\t-3.41\t","\t1.00\t"]
["25\t","\t-3.39\t","\t1.47\t","\t-3.64\t","\t1.23\t","\t-3.80\t","\t1.07\t"]
["26\t","\t-3.08\t","\t1.25\t","\t-3.32\t","\t1.01\t","\t-3.48\t","\t0.85\t"]
["27\t","\t-3.33\t","\t0.79\t","\t-3.57\t","\t0.55\t","\t-3.73\t","\t0.39\t"]
["28\t","\t-2.99\t","\t1.51\t","\t-3.23\t","\t1.27\t","\t-3.39\t","\t1.11\t"]
["29\t","\t-2.56\t","\t2.35\t","\t-2.81\t","\t2.11\t","\t-2.97\t","\t1.95\t"]
["30\t","\t-2.91\t","\t2.38\t","\t-3.16\t","\t2.14\t","\t-3.32\t","\t1.98\t"]
["31\t","\t-3.34\t","\t1.89\t","\t-3.58\t","\t1.65\t","\t-3.74\t","\t1.49\t"]
["32\t","\t-3.14\t","\t2.52\t","\t-3.39\t","\t2.28\t","\t-3.55\t","\t2.12\t"]
["33\t","\t-2.93\t","\t1.63\t","\t-3.17\t","\t1.39\t","\t-3.33\t","\t1.23\t"]
["34\t","\t-1.93\t","\t2.65\t","\t-2.17\t","\t2.40\t","\t-2.33\t","\t2.24\t"]
["35\t","\t-3.15\t","\t1.98\t","\t-3.39\t","\t1.74\t","\t-3.55\t","\t1.58\t"]
["36\t","\t-3.21\t","\t2.99\t","\t-3.45\t","\t2.75\t","\t-3.61\t","\t2.59\t"]
["37\t","\t-2.76\t","\t1.91\t","\t-3.00\t","\t1.67\t","\t-3.16\t","\t1.51\t"]
["38\t","\t-2.41\t","\t2.31\t","\t-2.65\t","\t2.06\t","\t-2.81\t","\t1.90\t"]
["39\t","\t-2.54\t","\t2.40\t","\t-2.78\t","\t2.16\t","\t-2.94\t","\t2.00\t"]
["40\t","\tunstable\t","\t4.02\t","\tunstable\t","\t3.77\t","\tunstable\t","\t3.61\t"]
["41\t","\tunstable\t","\t5.13\t","\tunstable\t","\t4.89\t","\tunstable\t","\t4.73\t"]
["42\t","\tunstable\t","\t4.07\t","\tunstable\t","\t3.83\t","\tunstable\t","\t3.67\t"]
["43\t","\tunstable\t","\t3.28\t","\tunstable\t","\t3.04\t","\tunstable\t","\t2.88\t"]
["44\t","\tunstable\t","\t5.08\t","\tunstable\t","\t4.84\t","\tunstable\t","\t4.68\t"]
["45\t","\t-2.35\t","\t3.32\t","\t-2.59\t","\t3.07\t","\t-2.75\t","\t2.91\t"]
["46\t","\t-1.44\t","\t3.65\t","\t-1.68\t","\t3.41\t","\t-1.84\t","\t3.25\t"]
["47\t","\t-2.35\t","\t3.45\t","\t-2.60\t","\t3.21\t","\t-2.76\t","\t3.05\t"]
["48\t","\t-2.50\t","\t3.02\t","\t-2.74\t","\t2.78\t","\t-2.90\t","\t2.62\t"]
["49\t","\t-2.61\t","\t3.09\t","\t-2.85\t","\t2.84\t","\t-3.01\t","\t2.68\t"]
["50\t","\t-1.62\t","\t3.44\t","\t-1.87\t","\t3.19\t","\t-2.03\t","\t3.03\t"]
["51\t","\t-2.75\t","\t2.12\t","\t-2.99\t","\t1.87\t","\t-3.15\t","\t1.71\t"]
["52\t","\t-3.54\t","\t1.85\t","\t-3.78\t","\t1.61\t","\t-3.94\t","\t1.45\t"]
["53\t","\t-3.58\t","\t1.96\t","\t-3.82\t","\t1.72\t","\t-3.98\t","\t1.56\t"]
["54\t","\t-2.99\t","\t3.06\t","\t-3.23\t","\t2.82\t","\t-3.39\t","\t2.66\t"]
["55\t","\t-1.81\t","\t3.35\t","\t-2.05\t","\t3.11\t","\t-2.21\t","\t2.95\t"]
["56\t","\t-2.77\t","\t3.97\t","\t-3.02\t","\t3.73\t","\t-3.18\t","\t3.57\t"]
["57\t","\t-0.73\t","\t3.96\t","\t-0.97\t","\t3.72\t","\t-1.13\t","\t3.56\t"]
["58\t","\t-1.13\t","\t3.49\t","\t-1.37\t","\t3.25\t","\t-1.53\t","\t3.09\t"]
["59\t","\t-0.70\t","\t5.39\t","\t-0.95\t","\t5.14\t","\t-1.11\t","\t4.98\t"]
["60\t","\t-2.38\t","\t3.11\t","\t-2.62\t","\t2.87\t","\t-2.78\t","\t2.71\t"]
["61\t","\t-1.49\t","\t1.75\t","\t-1.74\t","\t1.51\t","\t-1.90\t","\t1.35\t"]
["62\t","\t-1.47\t","\t1.73\t","\t-1.71\t","\t1.49\t","\t-1.87\t","\t1.33\t"]
["63\t","\t-1.15\t","\t0.15\t","\t-1.39\t","\t-0.10\t","\t-1.55\t","\t-0.26\t"]
["64\t","\t-2.93\t","\t3.07\t","\t-3.17\t","\t2.82\t","\t-3.33\t","\t2.66\t"]
["65\t","\t--\t","\t1.48\t","\t--\t","\t1.23\t","\t--\t","\t1.07\t"]
[]
["Pentafluorothiophenole reference"]
[]
["Summary of the computed electron transfer potentials at the M06-2X/Def2-TZVPP/PCM level of theory. The\n HCOOH/HCOO- acid-base couple was used to compute the effective absolute potential. All potentials are stated in [V]\n vs. nhe in water.                                                          "]
["     ","Effective absolute potential     "]
["Compound     ","     Reduction     ","     Oxidation     "]
["1\t","\t\t\t\t\t-2.56\t","\t1.84\t\t\t\t\t"]
["2\t","\t\t\t\t\t-3.44\t","\t2.32\t\t\t\t\t"]
["3\t","\t\t\t\t\t-3.51\t","\t2.00\t\t\t\t\t"]
["4\t","\t\t\t\t\t-2.35\t","\t1.92\t\t\t\t\t"]
["5\t","\t\t\t\t\t-2.87\t","\t1.25\t\t\t\t\t"]
["6\t","\t\t\t\t\t-3.08\t","\t1.56\t\t\t\t\t"]
["7\t","\t\t\t\t\t-2.92\t","\t1.45\t\t\t\t\t"]
["8\t","\t\t\t\t\t-2.55\t","\t1.91\t\t\t\t\t"]
["9\t","\t\t\t\t\t-3.87\t","\t2.08\t\t\t\t\t"]
["10\t","\t\t\t\t\t-3.76\t","\t2.00\t\t\t\t\t"]
["11\t","\t\t\t\t\t-3.68\t","\t2.19\t\t\t\t\t"]
["12\t","\t\t\t\t\t-3.52\t","\t1.96\t\t\t\t\t"]
["13\t","\t\t\t\t\t-2.56\t","\t1.75\t\t\t\t\t"]
["14\t","\t\t\t\t\t-3.13\t","\t1.45\t\t\t\t\t"]
["15\t","\t\t\t\t\t-3.26\t","\t1.97\t\t\t\t\t"]
["16\t","\t\t\t\t\t-2.57\t","\t2.42\t\t\t\t\t"]
["17\t","\t\t\t\t\t-4.17\t","\t2.37\t\t\t\t\t"]
["18\t","\t\t\t\t\t-3.32\t","\t1.86\t\t\t\t\t"]
["19\t","\t\t\t\t\t-3.74\t","\t1.31\t\t\t\t\t"]
["20\t","\t\t\t\t\t-3.38\t","\t1.22\t\t\t\t\t"]
["21\t","\t\t\t\t\t-3.78\t","\t1.35\t\t\t\t\t"]
["22\t","\t\t\t\t\t-3.49\t","\t1.05\t\t\t\t\t"]
["23\t","\t\t\t\t\t-3.71\t","\t0.49\t\t\t\t\t"]
["24\t","\t\t\t\t\t-3.47\t","\t0.94\t\t\t\t\t"]
["25\t","\t\t\t\t\t-3.86\t","\t1.01\t\t\t\t\t"]
["26\t","\t\t\t\t\t-3.54\t","\t0.79\t\t\t\t\t"]
["27\t","\t\t\t\t\t-3.79\t","\t0.33\t\t\t\t\t"]
["28\t","\t\t\t\t\t-3.45\t","\t1.05\t\t\t\t\t"]
["29\t","\t\t\t\t\t-3.03\t","\t1.89\t\t\t\t\t"]
["30\t","\t\t\t\t\t-3.38\t","\t1.92\t\t\t\t\t"]
["31\t","\t\t\t\t\t-3.80\t","\t1.43\t\t\t\t\t"]
["32\t","\t\t\t\t\t-3.61\t","\t2.06\t\t\t\t\t"]
["33\t","\t\t\t\t\t-3.39\t","\t1.17\t\t\t\t\t"]
["34\t","\t\t\t\t\t-2.39\t","\t2.18\t\t\t\t\t"]
["35\t","\t\t\t\t\t-3.61\t","\t1.52\t\t\t\t\t"]
["36\t","\t\t\t\t\t-3.67\t","\t2.53\t\t\t\t\t"]
["37\t","\t\t\t\t\t-3.22\t","\t1.45\t\t\t\t\t"]
["38\t","\t\t\t\t\t-2.87\t","\t1.84\t\t\t\t\t"]
["39\t","\t\t\t\t\t-3.00\t","\t1.94\t\t\t\t\t"]
["40\t","\t\t\t\t\tunstable\t","\t3.55\t\t\t\t\t"]
["41\t","\t\t\t\t\tunstable\t","\t4.67\t\t\t\t\t"]
["42\t","\t\t\t\t\tunstable\t","\t3.61\t\t\t\t\t"]
["43\t","\t\t\t\t\tunstable\t","\t2.82\t\t\t\t\t"]
["44\t","\t\t\t\t\tunstable\t","\t4.62\t\t\t\t\t"]
["45\t","\t\t\t\t\t-2.81\t","\t2.85\t\t\t\t\t"]
["46\t","\t\t\t\t\t-1.90\t","\t3.19\t\t\t\t\t"]
["47\t","\t\t\t\t\t-2.82\t","\t2.99\t\t\t\t\t"]
["48\t","\t\t\t\t\t-2.96\t","\t2.56\t\t\t\t\t"]
["49\t","\t\t\t\t\t-3.07\t","\t2.62\t\t\t\t\t"]
["50\t","\t\t\t\t\t-2.09\t","\t2.97\t\t\t\t\t"]
["51\t","\t\t\t\t\t-3.21\t","\t1.65\t\t\t\t\t"]
["52\t","\t\t\t\t\t-4.00\t","\t1.39\t\t\t\t\t"]
["53\t","\t\t\t\t\t-4.04\t","\t1.50\t\t\t\t\t"]
["54\t","\t\t\t\t\t-3.45\t","\t2.60\t\t\t\t\t"]
["55\t","\t\t\t\t\t-2.27\t","\t2.89\t\t\t\t\t"]
["56\t","\t\t\t\t\t-3.24\t","\t3.51\t\t\t\t\t"]
["57\t","\t\t\t\t\t-1.19\t","\t3.50\t\t\t\t\t"]
["58\t","\t\t\t\t\t-1.59\t","\t3.03\t\t\t\t\t"]
["59\t","\t\t\t\t\t-1.17\t","\t4.92\t\t\t\t\t"]
["60\t","\t\t\t\t\t-2.84\t","\t2.65\t\t\t\t\t"]
["61\t","\t\t\t\t\t-1.96\t","\t1.29\t\t\t\t\t"]
["62\t","\t\t\t\t\t-1.93\t","\t1.27\t\t\t\t\t"]
["63\t","\t\t\t\t\t-1.61\t","\t-0.32\t\t\t\t\t"]
["64\t","\t\t\t\t\t-3.39\t","\t2.60\t\t\t\t\t"]
["65\t","\t\t\t\t\t--\t","\t1.01\t\t\t\t\t"]

{"sheet":"Total Gibbs free energies","index":15,"n_rows":721,"n_cols":4,"rows_kept":721,"cut":false,"hidden":false,"merged":[[0,0,0,6],[3,0,3,3],[75,0,75,3],[147,0,147,3],[219,0,219,3],[291,0,291,3],[363,0,363,3],[435,0,435,3],[507,0,507,3],[579,0,579,3],[651,0,651,3]],"flags":["formulas_cached_only"]}
["Total Gibbs Free energies"]
[]
["B97D"]
["Summary of the Gibbs free energies obtained at the\nB97D/6-311++G**/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.660978\t","\t-385.588751\t","\t-385.382773\t"]
["2\t","\t-271.385824\t","\t-271.344857\t","\t-271.118214\t"]
["3\t","\t-349.932516\t","\t-349.893803\t","\t-349.681158\t"]
["4\t","\t-539.132414\t","\t-539.047939\t","\t-538.843465\t"]
["5\t","\t-537.196858\t","\t-537.137016\t","\t-536.953756\t"]
["6\t","\t-669.588258\t","\t-669.533085\t","\t-669.334526\t"]
["7\t","\t-233.28375\t","\t-233.222249\t","\t-233.028477\t"]
["8\t","\t-540.344755\t","\t-540.270355\t","\t-540.064612\t"]
["9\t","\t-195.154802\t","\t-195.152099\t","\t-194.936577\t"]
["10\t","\t-272.513383\t","\t-272.480511\t","\t-272.265383\t"]
["11\t","\t-235.657072\t","\t-235.626305\t","\t-235.405208\t"]
["12\t","\t-271.596498\t","\t-271.556383\t","\t-271.340448\t"]
["13\t","\t-2923.606437\t","\t-2923.536681\t","\t-2923.332979\t"]
["14\t","\t-382.53014\t","\t-382.480464\t","\t-382.2842\t"]
["15\t","\t-307.322253\t","\t-307.275682\t","\t-307.06043\t"]
["16\t","\t-399.560722\t","\t-399.488809\t","\t-399.26019\t"]
["17\t","\t-307.46836\t","\t-307.465988\t","\t-307.24832\t"]
["18\t","\t-346.572081\t","\t-346.528148\t","\t-346.319451\t"]
["19\t","\t-251.691111\t","\t-251.680205\t","\t-251.491808\t"]
["20\t","\t-287.442375\t","\t-287.400248\t","\t-287.212661\t"]
["21\t","\t-292.161301\t","\t-292.151613\t","\t-291.963323\t"]
["22\t","\t-518.489712\t","\t-518.45083\t","\t-518.272388\t"]
["23\t","\t-520.832819\t","\t-520.810932\t","\t-520.650673\t"]
["24\t","\t-365.958258\t","\t-365.921188\t","\t-365.743457\t"]
["25\t","\t-292.144353\t","\t-292.137172\t","\t-291.962045\t"]
["26\t","\t-342.763838\t","\t-342.72979\t","\t-342.560502\t"]
["27\t","\t-445.653718\t","\t-445.631814\t","\t-445.475942\t"]
["28\t","\t-326.71593\t","\t-326.673872\t","\t-326.493891\t"]
["29\t","\t-630.343929\t","\t-630.287981\t","\t-630.075497\t"]
["30\t","\t-344.407307\t","\t-344.364031\t","\t-344.151075\t"]
["31\t","\t-249.301921\t","\t-249.295055\t","\t-249.096549\t"]
["32\t","\t-229.923291\t","\t-229.888256\t","\t-229.667728\t"]
["33\t","\t-478.061226\t","\t-478.017122\t","\t-477.834276\t"]
["34\t","\t-797.788504\t","\t-797.715232\t","\t-797.504596\t"]
["35\t","\t-301.331052\t","\t-301.289366\t","\t-301.090144\t"]
["36\t","\t-226.105551\t","\t-226.073482\t","\t-225.835764\t"]
["37\t","\t-363.605925\t","\t-363.556739\t","\t-363.362187\t"]
["38\t","\t-706.506702\t","\t-706.445902\t","\t-706.236849\t"]
["39\t","\t-383.473574\t","\t-383.416669\t","\t-383.205145\t"]
["40\t","\tunstable\t","\t-5190.184635\t","\t-5189.895919\t"]
["41\t","\tunstable\t","\t-1879.027276\t","\t-1878.713499\t"]
["42\t","\tunstable\t","\t-2882.377429\t","\t-2882.113848\t"]
["43\t","\tunstable\t","\t-13886.222215\t","\t-13885.996951\t"]
["44\t","\tunstable\t","\t-999.046765\t","\t-998.763252\t"]
["45\t","\t-348.97962\t","\t-348.923222\t","\t-348.691605\t"]
["46\t","\t-345.446879\t","\t-345.354393\t","\t-345.111978\t"]
["47\t","\t-271.630406\t","\t-271.574945\t","\t-271.335392\t"]
["48\t","\t-309.712972\t","\t-309.661519\t","\t-309.434413\t"]
["49\t","\t-388.25351\t","\t-388.205935\t","\t-387.982059\t"]
["50\t","\t-384.722113\t","\t-384.635822\t","\t-384.400296\t"]
["51\t","\t-420.171764\t","\t-420.124053\t","\t-419.931988\t"]
["52\t","\t-385.61841\t","\t-385.614431\t","\t-385.449016\t"]
["53\t","\t-228.534731\t","\t-228.531363\t","\t-228.336772\t"]
["54\t","\t-325.764006\t","\t-325.731103\t","\t-325.499472\t"]
["55\t","\t-459.920882\t","\t-459.841738\t","\t-459.597967\t"]
["56\t","\t-306.370292\t","\t-306.329985\t","\t-306.065791\t"]
["57\t","\t-532.800788\t","\t-532.685496\t","\t-532.422324\t"]
["58\t","\t-805.124737\t","\t-805.019113\t","\t-804.764332\t"]
["59\t","\t-977.038823\t","\t-976.914097\t","\t-976.602524\t"]
["60\t","\t-248.17674\t","\t-248.114818\t","\t-247.87845\t"]
["61\t","\t-539.197003\t","\t-539.105015\t","\t-538.918873\t"]
["62\t","\t-1000.928032\t","\t-1000.833938\t","\t-1000.650879\t"]
["63\t","\t-381.504637\t","\t-381.408212\t","\t-381.263478\t"]
["64\t","\t-232.112665\t","\t-232.067375\t","\t-231.829911\t"]
["65\t","\tunstable\t","\t-2940.776581\t","\t-2940.598055\t"]
["H2\t","\t\t","\t-1.184552\t","\t\t"]
["HCOOH\t","\t\t","\t-189.715036\t","\t\t"]
["HCOO-","\t\t","\t-189.271308\t","\t\t"]
[]
["B3LYP-D3"]
["Summary of the Gibbs free energies obtained at the\nB3LYP-D3/6-311++G**/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.969006\t","\t-385.897532\t","\t-385.685501\t"]
["2\t","\t-271.601095\t","\t-271.557651\t","\t-271.329918\t"]
["3\t","\t-350.207927\t","\t-350.171939\t","\t-349.950339\t"]
["4\t","\t-539.561102\t","\t-539.479344\t","\t-539.26689\t"]
["5\t","\t-537.589789\t","\t-537.530799\t","\t-537.338513\t"]
["6\t","\t-669.804415\t","\t-669.749382\t","\t-669.544247\t"]
["7\t","\t-233.467714\t","\t-233.406079\t","\t-233.206989\t"]
["8\t","\t-540.772723\t","\t-540.699721\t","\t-540.488116\t"]
["9\t","\t-195.33353\t","\t-195.305734\t","\t-195.083956\t"]
["10\t","\t-272.728854\t","\t-272.695587\t","\t-272.473769\t"]
["11\t","\t-235.839819\t","\t-235.806905\t","\t-235.578244\t"]
["12\t","\t-271.791894\t","\t-271.750307\t","\t-271.531301\t"]
["13\t","\t-2922.588852\t","\t-2922.51676\t","\t-2922.305536\t"]
["14\t","\t-382.801544\t","\t-382.750715\t","\t-382.54801\t"]
["15\t","\t-307.551225\t","\t-307.5033\t","\t-307.282283\t"]
["16\t","\t-399.85533\t","\t-399.782801\t","\t-399.547528\t"]
["17\t","\t-307.677651\t","\t-307.676891\t","\t-307.445992\t"]
["18\t","\t-346.830732\t","\t-346.788385\t","\t-346.571263\t"]
["19\t","\t-251.889712\t","\t-251.889684\t","\t-251.67489\t"]
["20\t","\t-287.665715\t","\t-287.621668\t","\t-287.429219\t"]
["21\t","\t-292.38745\t","\t-292.368982\t","\t-292.174848\t"]
["22\t","\t-518.879892\t","\t-518.839512\t","\t-518.655779\t"]
["23\t","\t-521.222598\t","\t-521.197854\t","\t-521.032367\t"]
["24\t","\t-366.240104\t","\t-366.201962\t","\t-366.019842\t"]
["25\t","\t-292.371917\t","\t-292.353624\t","\t-292.173538\t"]
["26\t","\t-343.023512\t","\t-342.987815\t","\t-342.812835\t"]
["27\t","\t-445.999482\t","\t-445.975008\t","\t-445.814002\t"]
["28\t","\t-326.968443\t","\t-326.925525\t","\t-326.740223\t"]
["29\t","\t-630.532835\t","\t-630.476347\t","\t-630.25697\t"]
["30\t","\t-344.647808\t","\t-344.603398\t","\t-344.385037\t"]
["31\t","\t-249.509852\t","\t-249.488117\t","\t-249.283464\t"]
["32\t","\t-230.090029\t","\t-230.053288\t","\t-229.827902\t"]
["33\t","\t-478.41739\t","\t-478.374614\t","\t-478.184822\t"]
["34\t","\t-798.087136\t","\t-798.013965\t","\t-797.775152\t"]
["35\t","\t-301.529199\t","\t-301.497574\t","\t-301.292217\t"]
["36\t","\t-226.27119\t","\t-226.237205\t","\t-225.995532\t"]
["37\t","\t-363.889916\t","\t-363.840911\t","\t-363.640815\t"]
["38\t","\t-706.756957\t","\t-706.696466\t","\t-706.48054\t"]
["39\t","\t-383.764168\t","\t-383.7065\t","\t-383.488731\t"]
["40\t","\tunstable\t","\t-5187.622299\t","\t-5187.326319\t"]
["41\t","\tunstable\t","\t-1879.012145\t","\t-1878.680903\t"]
["42\t","\tunstable\t","\t-2881.289522\t","\t-2881.009105\t"]
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["44\t","\tunstable\t","\t-999.087588\t","\t-998.776568\t"]
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["46\t","\t-345.704719\t","\t-345.611638\t","\t-345.360578\t"]
["47\t","\t-271.827357\t","\t-271.767834\t","\t-271.515266\t"]
["48\t","\t-309.941109\t","\t-309.88749\t","\t-309.647669\t"]
["49\t","\t-388.542164\t","\t-388.49188\t","\t-388.252734\t"]
["50\t","\t-385.009725\t","\t-384.923933\t","\t-384.67699\t"]
["51\t","\t-420.47662\t","\t-420.428156\t","\t-420.223842\t"]
["52\t","\t-385.898985\t","\t-385.883003\t","\t-385.708972\t"]
["53\t","\t-228.69434\t","\t-228.679452\t","\t-228.477693\t"]
["54\t","\t-325.999748\t","\t-325.964084\t","\t-325.725388\t"]
["55\t","\t-460.254078\t","\t-460.174373\t","\t-459.923495\t"]
["56\t","\t-306.581417\t","\t-306.538115\t","\t-306.262916\t"]
["57\t","\t-533.17456\t","\t-533.057947\t","\t-532.787136\t"]
["58\t","\t-805.369614\t","\t-805.263958\t","\t-805.004364\t"]
["59\t","\t-977.574104\t","\t-977.44843\t","\t-977.118501\t"]
["60\t","\t-248.36889\t","\t-248.305609\t","\t-248.060826\t"]
["61\t","\t-539.628196\t","\t-539.536778\t","\t-539.344923\t"]
["62\t","\t-1001.730177\t","\t-1001.63654\t","\t-1001.44552\t"]
["63\t","\t-381.777307\t","\t-381.678389\t","\t-381.530992\t"]
["64\t","\t-232.299068\t","\t-232.252412\t","\t-232.010008\t"]
["65\t","\tunstable\t","\t-2939.761702\t","\t-2939.578118\t"]
["H2\t","\t\t","\t-1.181\t","\t\t"]
["HCOOH\t","\t\t","\t-189.828037\t","\t\t"]
["HCOO-\t","\t\t","\t-189.387871\t","\t\t"]
[]
["B3PW91-D3"]
["Summary of the Gibbs free energies obtained at the\nB3PW91-D3/6-311++G**/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.817157\t","\t-385.743263\t","\t-385.528477\t"]
["2\t","\t-271.494646\t","\t-271.449457\t","\t-271.21726\t"]
["3\t","\t-350.073653\t","\t-350.034813\t","\t-349.812946\t"]
["4\t","\t-539.342325\t","\t-539.257542\t","\t-539.04219\t"]
["5\t","\t-537.38015\t","\t-537.31922\t","\t-537.125763\t"]
["6\t","\t-669.648519\t","\t-669.592513\t","\t-669.385587\t"]
["7\t","\t-233.378209\t","\t-233.314834\t","\t-233.114898\t"]
["8\t","\t-540.558562\t","\t-540.483142\t","\t-540.267382\t"]
["9\t","\t-195.260889\t","\t-195.232458\t","\t-195.01067\t"]
["10\t","\t-272.633491\t","\t-272.599249\t","\t-272.376982\t"]
["11\t","\t-235.749878\t","\t-235.71617\t","\t-235.487752\t"]
["12\t","\t-271.684609\t","\t-271.643798\t","\t-271.425306\t"]
["13\t","\t-2922.433271\t","\t-2922.361549\t","\t-2922.148537\t"]
["14\t","\t-382.649834\t","\t-382.598787\t","\t-382.395279\t"]
["15\t","\t-307.428833\t","\t-307.380196\t","\t-307.157753\t"]
["16\t","\t-399.691054\t","\t-399.617222\t","\t-399.380423\t"]
["17\t","\t-307.570935\t","\t-307.557775\t","\t-307.327642\t"]
["18\t","\t-346.69372\t","\t-346.647363\t","\t-346.430409\t"]
["19\t","\t-251.797722\t","\t-251.778265\t","\t-251.583853\t"]
["20\t","\t-287.552045\t","\t-287.507511\t","\t-287.313724\t"]
["21\t","\t-292.276818\t","\t-292.260091\t","\t-292.066805\t"]
["22\t","\t-518.682012\t","\t-518.63998\t","\t-518.454769\t"]
["23\t","\t-521.029397\t","\t-521.00538\t","\t-520.83972\t"]
["24\t","\t-366.098481\t","\t-366.057015\t","\t-365.874887\t"]
["25\t","\t-292.258709\t","\t-292.244304\t","\t-292.063731\t"]
["26\t","\t-342.890195\t","\t-342.853754\t","\t-342.677761\t"]
["27\t","\t-445.837574\t","\t-445.8144\t","\t-445.652617\t"]
["28\t","\t-326.842509\t","\t-326.79761\t","\t-326.610933\t"]
["29\t","\t-630.389566\t","\t-630.332473\t","\t-630.111475\t"]
["30\t","\t-344.507852\t","\t-344.467412\t","\t-344.249008\t"]
["31\t","\t-249.412996\t","\t-249.38857\t","\t-249.185054\t"]
["32\t","\t-229.997381\t","\t-229.961372\t","\t-229.73563\t"]
["33\t","\t-478.232405\t","\t-478.188727\t","\t-477.997046\t"]
["34\t","\t-797.878803\t","\t-797.806273\t","\t-797.566673\t"]
["35\t","\t-301.40812\t","\t-301.379027\t","\t-301.173937\t"]
["36\t","\t-226.182431\t","\t-226.148887\t","\t-225.905647\t"]
["37\t","\t-363.750116\t","\t-363.699618\t","\t-363.49745\t"]
["38\t","\t-706.587937\t","\t-706.52551\t","\t-706.307265\t"]
["39\t","\t-383.613315\t","\t-383.554871\t","\t-383.335199\t"]
["40\t","\tunstable\t","\t-5187.573921\t","\t-5187.277999\t"]
["41\t","\tunstable\t","\t-1878.783277\t","\t-1878.451611\t"]
["42\t","\tunstable\t","\t-2881.151241\t","\t-2880.871214\t"]
["43\t","\tunstable\t","\t-13878.565381\t","\t-13878.331153\t"]
["44\t","\tunstable\t","\t-998.949454\t","\t-998.638364\t"]
["45\t","\t-349.106787\t","\t-349.047891\t","\t-348.80154\t"]
["46\t","\t-345.56445\t","\t-345.469934\t","\t-345.216646\t"]
["47\t","\t-271.720619\t","\t-271.661847\t","\t-271.409903\t"]
["48\t","\t-309.823652\t","\t-309.77053\t","\t-309.531299\t"]
["49\t","\t-388.397247\t","\t-388.347127\t","\t-388.107141\t"]
["50\t","\t-384.855757\t","\t-384.768525\t","\t-384.520466\t"]
["51\t","\t-420.305303\t","\t-420.256045\t","\t-420.051947\t"]
["52\t","\t-385.744812\t","\t-385.732356\t","\t-385.556702\t"]
["53\t","\t-228.597413\t","\t-228.584422\t","\t-228.384165\t"]
["54\t","\t-325.874918\t","\t-325.840714\t","\t-325.602257\t"]
["55\t","\t-460.069543\t","\t-459.988812\t","\t-459.737127\t"]
["56\t","\t-306.460797\t","\t-306.419419\t","\t-306.144598\t"]
["57\t","\t-532.961483\t","\t-532.84375\t","\t-532.5693\t"]
["58\t","\t-805.175306\t","\t-805.069715\t","\t-804.808102\t"]
["59\t","\t-977.193468\t","\t-977.069146\t","\t-976.742989\t"]
["60\t","\t-248.268301\t","\t-248.203988\t","\t-247.959473\t"]
["61\t","\t-539.417014\t","\t-539.322566\t","\t-539.127836\t"]
["62\t","\t-1001.339507\t","\t-1001.243889\t","\t-1001.049296\t"]
["63\t","\t-381.62113\t","\t-381.521666\t","\t-381.372537\t"]
["64\t","\t-232.206697\t","\t-232.15794\t","\t-231.913152\t"]
["65\t","\tunstable\t","\t-2939.602627\t","\t-2939.418416\t"]
["H2\t","\t\t","\t-1.180018\t","\t\t"]
["HCOOH\t","\t\t","\t-189.750319\t","\t\t"]
["HCOO-\t","\t\t","\t-189.307468\t","\t\t"]
[]
["PBE0-D3"]
["Summary of the Gibbs free energies obtained at the\nBE0-D3/6-311++G**/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.493389\t","\t-385.421236\t","\t-385.207144\t"]
["2\t","\t-271.257472\t","\t-271.213821\t","\t-270.984115\t"]
["3\t","\t-349.763441\t","\t-349.727146\t","\t-349.504573\t"]
["4\t","\t-538.892147\t","\t-538.809326\t","\t-538.594118\t"]
["5\t","\t-536.955833\t","\t-536.896584\t","\t-536.703566\t"]
["6\t","\t-669.307545\t","\t-669.253509\t","\t-669.047421\t"]
["7\t","\t-233.170332\t","\t-233.108382\t","\t-232.90985\t"]
["8\t","\t-540.101892\t","\t-540.02802\t","\t-539.813062\t"]
["9\t","\t-195.082583\t","\t-195.055571\t","\t-194.835297\t"]
["10\t","\t-272.391511\t","\t-272.358777\t","\t-272.137817\t"]
["11\t","\t-235.525269\t","\t-235.492989\t","\t-235.265839\t"]
["12\t","\t-271.450398\t","\t-271.410923\t","\t-271.194263\t"]
["13\t","\t-2921.822735\t","\t-2921.752727\t","\t-2921.540622\t"]
["14\t","\t-382.356944\t","\t-382.307194\t","\t-382.104991\t"]
["15\t","\t-307.182232\t","\t-307.134957\t","\t-306.913814\t"]
["16\t","\t-399.379396\t","\t-399.307431\t","\t-399.071683\t"]
["17\t","\t-307.330438\t","\t-307.316893\t","\t-307.088662\t"]
["18\t","\t-346.409577\t","\t-346.364849\t","\t-346.148805\t"]
["19\t","\t-251.572421\t","\t-251.553547\t","\t-251.360917\t"]
["20\t","\t-287.311325\t","\t-287.267988\t","\t-287.075738\t"]
["21\t","\t-292.006161\t","\t-291.989626\t","\t-291.797745\t"]
["22\t","\t-518.25667\t","\t-518.215736\t","\t-518.031595\t"]
["23\t","\t-520.59003\t","\t-520.566571\t","\t-520.402638\t"]
["24\t","\t-365.784114\t","\t-365.745955\t","\t-365.563606\t"]
["25\t","\t-291.988598\t","\t-291.973438\t","\t-291.79444\t"]
["26\t","\t-342.608767\t","\t-342.573722\t","\t-342.398833\t"]
["27\t","\t-445.445264\t","\t-445.422578\t","\t-445.262663\t"]
["28\t","\t-326.564935\t","\t-326.521412\t","\t-326.336194\t"]
["29\t","\t-630.085525\t","\t-630.030189\t","\t-629.80996\t"]
["30\t","\t-344.245634\t","\t-344.20478\t","\t-343.988199\t"]
["31\t","\t-249.201061\t","\t-249.179373\t","\t-248.977373\t"]
["32\t","\t-229.815678\t","\t-229.78182\t","\t-229.558049\t"]
["33\t","\t-477.850392\t","\t-477.808916\t","\t-477.617796\t"]
["34\t","\t-797.467631\t","\t-797.396704\t","\t-797.158751\t"]
["35\t","\t-301.182704\t","\t-301.155149\t","\t-300.951849\t"]
["36\t","\t-226.002435\t","\t-225.97137\t","\t-225.729773\t"]
["37\t","\t-363.452167\t","\t-363.403298\t","\t-363.202188\t"]
["38\t","\t-706.229187\t","\t-706.166446\t","\t-705.948754\t"]
["39\t","\t-383.308968\t","\t-383.2525\t","\t-383.033878\t"]
["40\t","\tunstable\t","\t-5188.914734\t","\t-5188.619704\t"]
["41\t","\tunstable\t","\t-1878.307353\t","\t-1877.975165\t"]
["42\t","\tunstable\t","\t-2880.601767\t","\t-2880.320551\t"]
["43\t","\tunstable\t","\t-13877.479736\t","\t-13877.246892\t"]
["44\t","\tunstable\t","\t-998.650458\t","\t-998.338553\t"]
["45\t","\t-348.808104\t","\t-348.750705\t","\t-348.504361\t"]
["46\t","\t-345.287036\t","\t-345.194209\t","\t-344.934011\t"]
["47\t","\t-271.485876\t","\t-271.428856\t","\t-271.177097\t"]
["48\t","\t-309.562031\t","\t-309.510275\t","\t-309.271308\t"]
["49\t","\t-388.061956\t","\t-388.013374\t","\t-387.772576\t"]
["50\t","\t-384.541973\t","\t-384.456312\t","\t-384.208007\t"]
["51\t","\t-419.983768\t","\t-419.936069\t","\t-419.732536\t"]
["52\t","\t-385.430661\t","\t-385.417724\t","\t-385.222142\t"]
["53\t","\t-228.429717\t","\t-228.416703\t","\t-228.217654\t"]
["54\t","\t-325.609413\t","\t-325.576592\t","\t-325.339631\t"]
["55\t","\t-459.709161\t","\t-459.629903\t","\t-459.377801\t"]
["56\t","\t-306.226013\t","\t-306.18596\t","\t-305.912134\t"]
["57\t","\t-532.570596\t","\t-532.454758\t","\t-532.181135\t"]
["58\t","\t-804.789537\t","\t-804.685857\t","\t-804.425833\t"]
["59\t","\t-976.599276\t","\t-976.478754\t","\t-976.151901\t"]
["60\t","\t-248.063291\t","\t-248.000523\t","\t-247.757496\t"]
["61\t","\t-538.970121\t","\t-538.877254\t","\t-538.683266\t"]
["62\t","\t-1000.512285\t","\t-1000.417168\t","\t-1000.222227\t"]
["63\t","\t-381.331575\t","\t-381.233908\t","\t-381.088051\t"]
["64\t","\t-232.005475\t","\t-231.959004\t","\t-231.715326\t"]
["65\t","\tunstable\t","\t-2938.984968\t","\t-2938.800218\t"]
["H2\t","\t\t","\t-1.169607\t","\t\t"]
["HCOOH\t","\t\t","\t-189.617888\t","\t\t"]
["HCOO-\t","\t\t","\t-189.175943\t","\t\t"]
[]
["BhandH-D3"]
["Summary of the Gibbs free energies obtained at the\nBhandH-D3/6-311++G**/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-382.965022\t","\t-382.904521\t","\t-382.694266\t"]
["2\t","\t-269.43969\t","\t-269.406572\t","\t-269.180327\t"]
["3\t","\t-347.400945\t","\t-347.375494\t","\t-347.158156\t"]
["4\t","\t-535.370484\t","\t-535.300957\t","\t-535.087194\t"]
["5\t","\t-533.694026\t","\t-533.645427\t","\t-533.456573\t"]
["6\t","\t-666.648309\t","\t-666.606849\t","\t-666.405352\t"]
["7\t","\t-231.589846\t","\t-231.538918\t","\t-231.345445\t"]
["8\t","\t-536.552278\t","\t-536.489291\t","\t-536.276678\t"]
["9\t","\t-193.734184\t","\t-193.7236\t","\t-193.50851\t"]
["10\t","\t-270.543819\t","\t-270.522039\t","\t-270.305185\t"]
["11\t","\t-233.872554\t","\t-233.849701\t","\t-233.62818\t"]
["12\t","\t-269.716559\t","\t-269.691568\t","\t-269.482282\t"]
["13\t","\t-2917.272956\t","\t-2917.214617\t","\t-2917.006395\t"]
["14\t","\t-380.11502\t","\t-380.07482\t","\t-379.876694\t"]
["15\t","\t-305.288291\t","\t-305.251301\t","\t-305.034924\t"]
["16\t","\t-396.965151\t","\t-396.904263\t","\t-396.672225\t"]
["17\t","\t-305.535524\t","\t-305.529502\t","\t-305.296304\t"]
["18\t","\t-344.243857\t","\t-344.209233\t","\t-343.996673\t"]
["19\t","\t-249.893205\t","\t-249.882626\t","\t-249.69627\t"]
["20\t","\t-285.457727\t","\t-285.424679\t","\t-285.238466\t"]
["21\t","\t-290.016906\t","\t-290.008156\t","\t-289.820256\t"]
["22\t","\t-515.008199\t","\t-514.977501\t","\t-514.798457\t"]
["23\t","\t-517.275911\t","\t-517.262763\t","\t-517.102788\t"]
["24\t","\t-363.389428\t","\t-363.359191\t","\t-363.182944\t"]
["25\t","\t-290.00043\t","\t-289.991916\t","\t-289.815882\t"]
["26\t","\t-340.447099\t","\t-340.422636\t","\t-340.252776\t"]
["27\t","\t-442.478013\t","\t-442.465727\t","\t-442.31054\t"]
["28\t","\t-324.439996\t","\t-324.405761\t","\t-324.226835\t"]
["29\t","\t-627.702918\t","\t-627.659231\t","\t-627.442875\t"]
["30\t","\t-342.236942\t","\t-342.208136\t","\t-341.997638\t"]
["31\t","\t-247.582953\t","\t-247.573588\t","\t-247.37774\t"]
["32\t","\t-228.42841\t","\t-228.406387\t","\t-228.188353\t"]
["33\t","\t-474.90204\t","\t-474.873407\t","\t-474.685422\t"]
["34\t","\t-794.229773\t","\t-794.168084\t","\t-793.93589\t"]
["35\t","\t-299.453475\t","\t-299.434912\t","\t-299.236378\t"]
["36\t","\t-224.615589\t","\t-224.597323\t","\t-224.361167\t"]
["37\t","\t-361.125525\t","\t-361.087914\t","\t-360.891632\t"]
["38\t","\t-703.371097\t","\t-703.321595\t","\t-703.107325\t"]
["39\t","\t-380.940492\t","\t-380.895773\t","\t-380.681344\t"]
["40\t","\tunstable\t","\t-5182.16238\t","\t-5181.856423\t"]
["41\t","\tunstable\t","\t-1874.458372\t","\t-1874.123238\t"]
["42\t","\tunstable\t","\t-2876.588238\t","\t-2876.303593\t"]
["43\t","\tunstable\t","\t-13889.751553\t","\t-13889.519834\t"]
["44\t","\tunstable\t","\t-996.296307\t","\t-995.974053\t"]
["45\t","\t-346.573024\t","\t-346.52571\t","\t-346.275829\t"]
["46\t","\t-343.150046\t","\t-343.067614\t","\t-342.809977\t"]
["47\t","\t-269.753881\t","\t-269.707413\t","\t-269.456344\t"]
["48\t","\t-307.598316\t","\t-307.5572\t","\t-307.317028\t"]
["49\t","\t-385.555298\t","\t-385.517596\t","\t-385.274342\t"]
["50\t","\t-382.134214\t","\t-382.059144\t","\t-381.806856\t"]
["51\t","\t-417.507447\t","\t-417.470148\t","\t-417.264079\t"]
["52\t","\t-383.09211\t","\t-383.088116\t","\t-382.890311\t"]
["53\t","\t-227.175372\t","\t-227.167927\t","\t-226.971646\t"]
["54\t","\t-323.609997\t","\t-323.588587\t","\t-323.354582\t"]
["55\t","\t-456.954\t","\t-456.885297\t","\t-456.639024\t"]
["56\t","\t-304.454843\t","\t-304.426852\t","\t-304.147496\t"]
["57\t","\t-529.532902\t","\t-529.42715\t","\t-529.158861\t"]
["58\t","\t-801.767714\t","\t-801.673954\t","\t-801.420672\t"]
["59\t","\t-972.13815\t","\t-972.028437\t","\t-971.694974\t"]
["60\t","\t-246.479225\t","\t-246.426442\t","\t-246.188974\t"]
["61\t","\t-535.459881\t","\t-535.378059\t","\t-535.188409\t"]
["62\t","\t-994.015912\t","\t-993.930548\t","\t-993.742138\t"]
["63\t","\t-379.107157\t","\t-379.017378\t","\t-378.877535\t"]
["64\t","\t-230.457355\t","\t-230.423805\t","\t-230.185084\t"]
["65\t","\tunstable\t","\t-2934.379036\t","\t-2934.200267\t"]
["H2\t","\t\t","\t-1.126932\t","\t\t"]
["HCOOH\t","\t\t","\t-188.636207\t","\t\t"]
["HCOO-\t","\t\t","\t-188.200567\t","\t\t"]
[]
["M06-2X"]
["Summary of the Gibbs free energies obtained at the\nM06-2X/6-311++G**/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.78395\t","\t-385.712887\t","\t-385.489792\t"]
["2\t","\t-271.45857\t","\t-271.417723\t","\t-271.177965\t"]
["3\t","\t-350.01771\t","\t-349.982919\t","\t-349.752171\t"]
["4\t","\t-539.304767\t","\t-539.225592\t","\t-538.998464\t"]
["5\t","\t-537.346643\t","\t-537.288782\t","\t-537.084168\t"]
["6\t","\t-669.62811\t","\t-669.576708\t","\t-669.362314\t"]
["7\t","\t-233.339721\t","\t-233.280082\t","\t-233.072788\t"]
["8\t","\t-540.511645\t","\t-540.439678\t","\t-540.214371\t"]
["9\t","\t-195.218883\t","\t-195.194979\t","\t-194.96714\t"]
["10\t","\t-272.584284\t","\t-272.553975\t","\t-272.327145\t"]
["11\t","\t-235.688916\t","\t-235.659407\t","\t-235.427335\t"]
["12\t","\t-271.637131\t","\t-271.600889\t","\t-271.375644\t"]
["13\t","\t-2922.430067\t","\t-2922.362058\t","\t-2922.140126\t"]
["14\t","\t-382.633148\t","\t-382.583605\t","\t-382.373833\t"]
["15\t","\t-307.407649\t","\t-307.360828\t","\t-307.132569\t"]
["16\t","\t-399.680308\t","\t-399.610133\t","\t-399.366164\t"]
["17\t","\t-307.537697\t","\t-307.531603\t","\t-307.292321\t"]
["18\t","\t-346.663818\t","\t-346.619771\t","\t-346.396164\t"]
["19\t","\t-251.743858\t","\t-251.728402\t","\t-251.527163\t"]
["20\t","\t-287.523613\t","\t-287.480322\t","\t-287.280534\t"]
["21\t","\t-292.204339\t","\t-292.190884\t","\t-291.989123\t"]
["22\t","\t-518.633495\t","\t-518.593715\t","\t-518.400364\t"]
["23\t","\t-520.959535\t","\t-520.936476\t","\t-520.76426\t"]
["24\t","\t-366.053187\t","\t-366.015004\t","\t-365.824044\t"]
["25\t","\t-292.188884\t","\t-292.176167\t","\t-291.988831\t"]
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["30\t","\t-344.484636\t","\t-344.451898\t","\t-344.228032\t"]
["31\t","\t-249.384057\t","\t-249.362214\t","\t-249.153754\t"]
["32\t","\t-229.983209\t","\t-229.95122\t","\t-229.721252\t"]
["33\t","\t-478.200523\t","\t-478.160111\t","\t-477.960058\t"]
["34\t","\t-797.882603\t","\t-797.812357\t","\t-797.570343\t"]
["35\t","\t-301.39588\t","\t-301.372752\t","\t-301.161696\t"]
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["38\t","\t-706.580651\t","\t-706.521031\t","\t-706.294597\t"]
["39\t","\t-383.592332\t","\t-383.537784\t","\t-383.310811\t"]
["40\t","\tunstable\t","\t-5187.639647\t","\t-5187.334856\t"]
["41\t","\tunstable\t","\t-1878.882988\t","\t-1878.539163\t"]
["42\t","\tunstable\t","\t-2881.164203\t","\t-2880.889158\t"]
["43\t","\tunstable\t","\t-13878.383762\t","\t-13878.150724\t"]
["44\t","\tunstable\t","\t-998.977742\t","\t-998.647018\t"]
["45\t","\t-349.050212\t","\t-348.994721\t","\t-348.738183\t"]
["46\t","\t-345.540387\t","\t-345.449666\t","\t-345.178801\t"]
["47\t","\t-271.672031\t","\t-271.617197\t","\t-271.357045\t"]
["48\t","\t-309.775449\t","\t-309.72618\t","\t-309.478739\t"]
["49\t","\t-388.33064\t","\t-388.284303\t","\t-388.034858\t"]
["50\t","\t-384.822796\t","\t-384.739266\t","\t-384.480128\t"]
["51\t","\t-420.291354\t","\t-420.245003\t","\t-420.02839\t"]
["52\t","\t-385.696888\t","\t-385.687043\t","\t-385.481089\t"]
["53\t","\t-228.584835\t","\t-228.575657\t","\t-228.36583\t"]
["54\t","\t-325.835195\t","\t-325.80306\t","\t-325.557161\t"]
["55\t","\t-460.04321\t","\t-459.965128\t","\t-459.703638\t"]
["56\t","\t-306.436738\t","\t-306.398885\t","\t-306.114889\t"]
["57\t","\t-532.954852\t","\t-532.840126\t","\t-532.562532\t"]
["58\t","\t-805.179487\t","\t-805.07762\t","\t-804.810438\t"]
["59\t","\t-977.242725\t","\t-977.122727\t","\t-976.777192\t"]
["60\t","\t-248.248895\t","\t-248.187292\t","\t-247.935229\t"]
["61\t","\t-539.376725\t","\t-539.284491\t","\t-539.081143\t"]
["62\t","\t-1001.270647\t","\t-1001.17577\t","\t-1000.972406\t"]
["63\t","\t-381.610423\t","\t-381.509462\t","\t-381.363202\t"]
["64\t","\t-232.177544\t","\t-232.134413\t","\t-231.884547\t"]
["65\t","\tunstable\t","\t-2939.602475\t","\t-2939.40923\t"]
["H2\t","\t\t","\t-1.169696\t","\t\t"]
["HCOOH\t","\t\t","\t-189.748116\t","\t\t"]
["HCOO-\t","\t\t","\t-189.308236\t","\t\t"]
[]
["M06-HF"]
["Summary of the Gibbs free energies obtained at the\nM06-HF/6-311++G**/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.857983\t","\t-385.783788\t","\t-385.549316\t"]
["2\t","\t-271.509524\t","\t-271.462162\t","\t-271.214626\t"]
["3\t","\t-350.079991\t","\t-350.036876\t","\t-349.795234\t"]
["4\t","\t-539.404513\t","\t-539.323682\t","\t-539.08234\t"]
["5\t","\t-537.429872\t","\t-537.367252\t","\t-537.149566\t"]
["6\t","\t-669.692671\t","\t-669.638557\t","\t-669.413572\t"]
["7\t","\t-233.382396\t","\t-233.32034\t","\t-233.102581\t"]
["8\t","\t-540.61256\t","\t-540.540173\t","\t-540.302062\t"]
["9\t","\t-195.255568\t","\t-195.226569\t","\t-194.990706\t"]
["10\t","\t-272.635711\t","\t-272.603848\t","\t-272.372201\t"]
["11\t","\t-235.724191\t","\t-235.691606\t","\t-235.456382\t"]
["12\t","\t-271.673029\t","\t-271.634146\t","\t-271.399148\t"]
["13\t","\t-2922.718917\t","\t-2922.649581\t","\t-2922.413302\t"]
["14\t","\t-382.690089\t","\t-382.634646\t","\t-382.414397\t"]
["15\t","\t-307.457819\t","\t-307.40708\t","\t-307.169768\t"]
["16\t","\t-399.742926\t","\t-399.668884\t","\t-399.413109\t"]
["17\t","\t-307.592389\t","\t-307.570885\t","\t-307.325961\t"]
["18\t","\t-346.721414\t","\t-346.673083\t","\t-346.441061\t"]
["19\t","\t-251.790404\t","\t-251.766585\t","\t-251.561528\t"]
["20\t","\t-287.576401\t","\t-287.528999\t","\t-287.321678\t"]
["21\t","\t-292.252454\t","\t-292.228765\t","\t-292.025083\t"]
["22\t","\t-518.724671\t","\t-518.680229\t","\t-518.479927\t"]
["23\t","\t-521.052945\t","\t-521.01971\t","\t-520.841004\t"]
["24\t","\t-366.121515\t","\t-366.075313\t","\t-365.878911\t"]
["25\t","\t-292.237539\t","\t-292.214799\t","\t-292.020639\t"]
["26\t","\t-342.921882\t","\t-342.879284\t","\t-342.689502\t"]
["27\t","\t-445.845032\t","\t-445.812385\t","\t-445.638029\t"]
["28\t","\t-326.882281\t","\t-326.813829\t","\t-326.612154\t"]
["29\t","\t-630.440375\t","\t-630.382002\t","\t-630.145556\t"]
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["34\t","\t-797.962962\t","\t-797.88702\t","\t-797.643355\t"]
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["38\t","\t-706.657456\t","\t-706.594581\t","\t-706.35737\t"]
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["40\t","\tunstable\t","\t-5188.09733\t","\t-5187.775328\t"]
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["43\t","\tunstable\t","\t-13880.511971\t","\t-13880.246193\t"]
["44\t","\tunstable\t","\t-999.024578\t","\t-998.676379\t"]
["45\t","\t-349.09855\t","\t-349.039737\t","\t-348.776901\t"]
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["47\t","\t-271.704094\t","\t-271.644742\t","\t-271.376963\t"]
["48\t","\t-309.817259\t","\t-309.763307\t","\t-309.510352\t"]
["49\t","\t-388.383854\t","\t-388.33303\t","\t-388.078707\t"]
["50\t","\t-384.880336\t","\t-384.793488\t","\t-384.518958\t"]
["51\t","\t-420.355641\t","\t-420.3023\t","\t-420.053189\t"]
["52\t","\t-385.746426\t","\t-385.728269\t","\t-385.513681\t"]
["53\t","\t-228.612703\t","\t-228.591179\t","\t-228.372808\t"]
["54\t","\t-325.873677\t","\t-325.843826\t","\t-325.588399\t"]
["55\t","\t-460.10789\t","\t-460.025839\t","\t-459.754551\t"]
["56\t","\t-306.459064\t","\t-306.428932\t","\t-306.137934\t"]
["57\t","\t-533.017237\t","\t-532.897474\t","\t-532.610557\t"]
["58\t","\t-805.244884\t","\t-805.136966\t","\t-804.885213\t"]
["59\t","\t-977.304224\t","\t-977.174497\t","\t-976.809537\t"]
["60\t","\t-248.294373\t","\t-248.229174\t","\t-247.967824\t"]
["61\t","\t-539.478797\t","\t-539.383591\t","\t-539.16764\t"]
["62\t","\t-1001.467208\t","\t-1001.367309\t","\t-1001.148701\t"]
["63\t","\t-381.666256\t","\t-381.554532\t","\t-381.404389\t"]
["64\t","\t-232.222826\t","\t-232.175997\t","\t-231.919006\t"]
["65\t","\tunstable\t","\t-2939.890212\t","\t-2939.688847\t"]
["H2\t","\t\t","\t-1.169397\t","\t\t"]
["HCOOH\t","\t\t","\t-189.760127\t","\t\t"]
["HCOO-\t","\t\t","\t-189.323312\t","\t\t"]
[]
["wB97X-D"]
["Summary of the Gibbs free energies obtained at the\nwB97X-D/6-311++G**/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.808899\t","\t-385.739965\t","\t-385.52373\t"]
["2\t","\t-271.488959\t","\t-271.449656\t","\t-271.215067\t"]
["3\t","\t-350.065069\t","\t-350.032802\t","\t-349.807784\t"]
["4\t","\t-539.330365\t","\t-539.25459\t","\t-539.034371\t"]
["5\t","\t-537.382028\t","\t-537.324597\t","\t-537.128331\t"]
["6\t","\t-669.66889\t","\t-669.618053\t","\t-669.409157\t"]
["7\t","\t-233.37162\t","\t-233.312946\t","\t-233.111958\t"]
["8\t","\t-540.546576\t","\t-540.480179\t","\t-540.26024\t"]
["9\t","\t-195.234821\t","\t-195.230035\t","\t-195.007021\t"]
["10\t","\t-272.597751\t","\t-272.596265\t","\t-272.373206\t"]
["11\t","\t-235.741442\t","\t-235.712789\t","\t-235.483571\t"]
["12\t","\t-271.672071\t","\t-271.645439\t","\t-271.425039\t"]
["13\t","\t-2922.466195\t","\t-2922.400543\t","\t-2922.184507\t"]
["14\t","\t-382.654161\t","\t-382.606752\t","\t-382.403121\t"]
["15\t","\t-307.428267\t","\t-307.383476\t","\t-307.161427\t"]
["16\t","\t-399.693703\t","\t-399.624211\t","\t-399.38709\t"]
["17\t","\t-307.565629\t","\t-307.565181\t","\t-307.331233\t"]
["18\t","\t-346.693843\t","\t-346.649799\t","\t-346.432852\t"]
["19\t","\t-251.777497\t","\t-251.77741\t","\t-251.581333\t"]
["20\t","\t-287.547918\t","\t-287.507044\t","\t-287.313313\t"]
["21\t","\t-292.258237\t","\t-292.257946\t","\t-292.062356\t"]
["22\t","\t-518.68144\t","\t-518.643239\t","\t-518.457015\t"]
["23\t","\t-521.018231\t","\t-521.00785\t","\t-520.841334\t"]
["24\t","\t-366.093255\t","\t-366.057017\t","\t-365.872872\t"]
["25\t","\t-292.242063\t","\t-292.24213\t","\t-292.061069\t"]
["26\t","\t-342.888196\t","\t-342.854176\t","\t-342.677521\t"]
["27\t","\t-445.81913\t","\t-445.811604\t","\t-445.649702\t"]
["28\t","\t-326.837882\t","\t-326.7963\t","\t-326.609301\t"]
["29\t","\t-630.411133\t","\t-630.359895\t","\t-630.136856\t"]
["30\t","\t-344.50468\t","\t-344.476205\t","\t-344.258048\t"]
["31\t","\t-249.407342\t","\t-249.389794\t","\t-249.188948\t"]
["32\t","\t-229.96684\t","\t-229.965883\t","\t-229.741101\t"]
["33\t","\t-478.230497\t","\t-478.191757\t","\t-477.998333\t"]
["34\t","\t-797.911138\t","\t-797.840897\t","\t-797.617725\t"]
["35\t","\t-301.408212\t","\t-301.388107\t","\t-301.18223\t"]
["36\t","\t-226.170098\t","\t-226.151962\t","\t-225.910067\t"]
["37\t","\t-363.744688\t","\t-363.698484\t","\t-363.495735\t"]
["38\t","\t-706.609192\t","\t-706.551306\t","\t-706.331027\t"]
["39\t","\t-383.610912\t","\t-383.557839\t","\t-383.337435\t"]
["40\t","\tunstable\t","\t-5187.658741\t","\t-5187.361389\t"]
["41\t","\tunstable\t","\t-1878.927021\t","\t-1878.588406\t"]
["42\t","\tunstable\t","\t-2881.202369\t","\t-2880.91356\t"]
["43\t","\tunstable\t","\t-13878.663616\t","\t-13878.427883\t"]
["44\t","\tunstable\t","\t-999.018537\t","\t-998.692019\t"]
["45\t","\t-349.106059\t","\t-349.050988\t","\t-348.797729\t"]
["46\t","\t-345.563791\t","\t-345.474079\t","\t-345.208837\t"]
["47\t","\t-271.71841\t","\t-271.664678\t","\t-271.407985\t"]
["48\t","\t-309.82262\t","\t-309.774004\t","\t-309.530149\t"]
["49\t","\t-388.395338\t","\t-388.349753\t","\t-388.103469\t"]
["50\t","\t-384.854478\t","\t-384.772402\t","\t-384.512732\t"]
["51\t","\t-420.311533\t","\t-420.266208\t","\t-420.057709\t"]
["52\t","\t-385.741949\t","\t-385.740275\t","\t-385.542423\t"]
["53\t","\t-228.597998\t","\t-228.595006\t","\t-228.390565\t"]
["54\t","\t-325.876024\t","\t-325.846337\t","\t-325.605476\t"]
["55\t","\t-460.073302\t","\t-459.997337\t","\t-459.746447\t"]
["56\t","\t-306.466162\t","\t-306.42909\t","\t-306.150651\t"]
["57\t","\t-532.97258\t","\t-532.859499\t","\t-532.587547\t"]
["58\t","\t-805.20934\t","\t-805.108823\t","\t-804.848082\t"]
["59\t","\t-977.267046\t","\t-977.151356\t","\t-976.816378\t"]
["60\t","\t-248.266393\t","\t-248.205215\t","\t-247.95849\t"]
["61\t","\t-539.405385\t","\t-539.316473\t","\t-539.11988\t"]
["62\t","\t-1001.325433\t","\t-1001.234096\t","\t-1001.038381\t"]
["63\t","\t-381.626794\t","\t-381.52805\t","\t-381.382988\t"]
["64\t","\t-232.199966\t","\t-232.156654\t","\t-231.912408\t"]
["65\t","\tunstable\t","\t-2939.645766\t","\t-2939.458196\t"]
["H2\t","\t\t","\t-1.177479\t","\t\t"]
["HCOOH\t","\t\t","\t-189.761613\t","\t\t"]
["HCOO-\t","\t\t","\t-189.318753\t","\t\t"]
[]
["HSE06"]
["Summary of the Gibbs free energies obtained at the\nHSE06/6-311++G**/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.519912\t","\t-385.447614\t","\t-385.234075\t"]
["2\t","\t-271.275825\t","\t-271.232161\t","\t-271.0016\t"]
["3\t","\t-349.78488\t","\t-349.747907\t","\t-349.526776\t"]
["4\t","\t-538.931308\t","\t-538.847852\t","\t-538.633574\t"]
["5\t","\t-536.992842\t","\t-536.933245\t","\t-536.741067\t"]
["6\t","\t-669.341761\t","\t-669.287489\t","\t-669.081944\t"]
["7\t","\t-233.185401\t","\t-233.123378\t","\t-232.925463\t"]
["8\t","\t-540.136632\t","\t-540.062056\t","\t-539.84812\t"]
["9\t","\t-195.093431\t","\t-195.067356\t","\t-194.847575\t"]
["10\t","\t-272.405301\t","\t-272.372554\t","\t-272.151984\t"]
["11\t","\t-235.538108\t","\t-235.504039\t","\t-235.278263\t"]
["12\t","\t-271.468182\t","\t-271.428325\t","\t-271.212371\t"]
["13\t","\t-2921.82364\t","\t-2921.75336\t","\t-2921.542037\t"]
["14\t","\t-382.38538\t","\t-382.335422\t","\t-382.133528\t"]
["15\t","\t-307.204988\t","\t-307.157513\t","\t-306.936737\t"]
["16\t","\t-399.409796\t","\t-399.337707\t","\t-399.102372\t"]
["17\t","\t-307.351794\t","\t-307.337218\t","\t-307.107844\t"]
["18\t","\t-346.433676\t","\t-346.38904\t","\t-346.173465\t"]
["19\t","\t-251.588029\t","\t-251.566539\t","\t-251.374322\t"]
["20\t","\t-287.331856\t","\t-287.288223\t","\t-287.096337\t"]
["21\t","\t-292.020907\t","\t-292.003552\t","\t-291.812493\t"]
["22\t","\t-518.287508\t","\t-518.246669\t","\t-518.062931\t"]
["23\t","\t-520.617945\t","\t-520.593888\t","\t-520.429049\t"]
["24\t","\t-365.807062\t","\t-365.767333\t","\t-365.588376\t"]
["25\t","\t-292.003491\t","\t-291.987321\t","\t-291.809042\t"]
["26\t","\t-342.632146\t","\t-342.597075\t","\t-342.422466\t"]
["27\t","\t-445.467454\t","\t-445.443903\t","\t-445.284175\t"]
["28\t","\t-326.588388\t","\t-326.543091\t","\t-326.358255\t"]
["29\t","\t-630.117977\t","\t-630.062277\t","\t-629.842588\t"]
["30\t","\t-344.271395\t","\t-344.229876\t","\t-344.013602\t"]
["31\t","\t-249.208134\t","\t-249.195164\t","\t-248.993743\t"]
["32\t","\t-229.833617\t","\t-229.799465\t","\t-229.57604\t"]
["33\t","\t-477.882433\t","\t-477.84103\t","\t-477.650435\t"]
["34\t","\t-797.512515\t","\t-797.441442\t","\t-797.203741\t"]
["35\t","\t-301.206505\t","\t-301.178274\t","\t-300.975211\t"]
["36\t","\t-226.012567\t","\t-225.988583\t","\t-225.747377\t"]
["37\t","\t-363.477247\t","\t-363.428284\t","\t-363.227677\t"]
["38\t","\t-706.264368\t","\t-706.203521\t","\t-705.988464\t"]
["39\t","\t-383.336737\t","\t-383.280031\t","\t-383.061914\t"]
["40\t","\tunstable\t","\t-5188.874472\t","\t-5188.580251\t"]
["41\t","\tunstable\t","\t-1878.380127\t","\t-1878.04922\t"]
["42\t","\tunstable\t","\t-2880.600943\t","\t-2880.321328\t"]
["43\t","\tunstable\t","\t-13877.239789\t","\t-13877.008244\t"]
["44\t","\tunstable\t","\t-998.689429\t","\t-998.38851\t"]
["45\t","\t-348.827217\t","\t-348.769468\t","\t-348.523511\t"]
["46\t","\t-345.312708\t","\t-345.21969\t","\t-344.959874\t"]
["47\t","\t-271.503067\t","\t-271.444997\t","\t-271.193763\t"]
["48\t","\t-309.580575\t","\t-309.528359\t","\t-309.289728\t"]
["49\t","\t-388.082226\t","\t-388.033313\t","\t-387.792495\t"]
["50\t","\t-384.569178\t","\t-384.483061\t","\t-384.235341\t"]
["51\t","\t-420.015923\t","\t-419.967952\t","\t-419.764603\t"]
["52\t","\t-385.455666\t","\t-385.44092\t","\t-385.245506\t"]
["53\t","\t-228.448951\t","\t-228.436135\t","\t-228.236723\t"]
["54\t","\t-325.63028\t","\t-325.597016\t","\t-325.36027\t"]
["55\t","\t-459.742274\t","\t-459.662794\t","\t-459.411233\t"]
["56\t","\t-306.248048\t","\t-306.207701\t","\t-305.934142\t"]
["57\t","\t-532.611268\t","\t-532.495232\t","\t-532.223952\t"]
["58\t","\t-804.831978\t","\t-804.727993\t","\t-804.468535\t"]
["59\t","\t-976.680555\t","\t-976.55942\t","\t-976.233157\t"]
["60\t","\t-248.081993\t","\t-248.019231\t","\t-247.776591\t"]
["61\t","\t-539.00625\t","\t-538.913169\t","\t-538.719904\t"]
["62\t","\t-1000.570816\t","\t-1000.475884\t","\t-1000.28323\t"]
["63\t","\t-381.361427\t","\t-381.26376\t","\t-381.115898\t"]
["64\t","\t-232.023466\t","\t-231.975859\t","\t-231.73269\t"]
["65\t","\tunstable\t","\t-2938.985623\t","\t-2938.800537\t"]
["H2\t","\t\t","\t-1.169752\t","\t\t"]
["HCOOH\t","\t\t","\t-189.634272\t","\t\t"]
["HCOO-\t","\t\t","\t-189.192921\t","\t\t\t"]
[]
["M06-2X/PCM"]
["Summary of the Gibbs free energies obtained at the\nM06-2X/6-311++G**/PCM level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.774514\t","\t-385.703346\t","\t-385.470433\t"]
["2\t","\t-271.450025\t","\t-271.410999\t","\t-271.160218\t"]
["3\t","\t-350.008624\t","\t-349.972409\t","\t-349.733497\t"]
["4\t","\t-539.292568\t","\t-539.213604\t","\t-538.977783\t"]
["5\t","\t-537.338924\t","\t-537.278989\t","\t-537.06759\t"]
["6\t","\t-669.622004\t","\t-669.569852\t","\t-669.347261\t"]
["7\t","\t-233.331897\t","\t-233.273781\t","\t-233.054952\t"]
["8\t","\t-540.49949\t","\t-540.427751\t","\t-540.192051\t"]
["9\t","\t-195.213028\t","\t-195.189788\t","\t-194.948087\t"]
["10\t","\t-272.574551\t","\t-272.54729\t","\t-272.308435\t"]
["11\t","\t-235.684896\t","\t-235.654901\t","\t-235.409203\t"]
["12\t","\t-271.632156\t","\t-271.596294\t","\t-271.359012\t"]
["13\t","\t-2922.422089\t","\t-2922.350675\t","\t-2922.121123\t"]
["14\t","\t-382.626825\t","\t-382.576642\t","\t-382.357897\t"]
["15\t","\t-307.399788\t","\t-307.354243\t","\t-307.116634\t"]
["16\t","\t-399.674688\t","\t-399.603736\t","\t-399.349324\t"]
["17\t","\t-307.540215\t","\t-307.528252\t","\t-307.275646\t"]
["18\t","\t-346.656979\t","\t-346.613722\t","\t-346.380075\t"]
["19\t","\t-251.750202\t","\t-251.722276\t","\t-251.508677\t"]
["20\t","\t-287.513504\t","\t-287.472391\t","\t-287.262232\t"]
["21\t","\t-292.211463\t","\t-292.18518\t","\t-291.970361\t"]
["22\t","\t-518.620584\t","\t-518.583558\t","\t-518.379452\t"]
["23\t","\t-520.955295\t","\t-520.92631\t","\t-520.742927\t"]
["24\t","\t-366.043246\t","\t-366.005346\t","\t-365.805602\t"]
["25\t","\t-292.193769\t","\t-292.170098\t","\t-291.967774\t"]
["26\t","\t-342.850035\t","\t-342.814702\t","\t-342.620439\t"]
["27\t","\t-445.753787\t","\t-445.727827\t","\t-445.550443\t"]
["28\t","\t-326.793382\t","\t-326.754789\t","\t-326.550859\t"]
["29\t","\t-630.373981\t","\t-630.319857\t","\t-630.085021\t"]
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{"sheet":"Total Energies","index":16,"n_rows":217,"n_cols":10,"rows_kept":217,"cut":false,"hidden":false,"merged":[[0,0,0,3],[3,0,3,3],[3,6,3,9],[75,0,75,3],[147,0,147,3]],"flags":["formulas_cached_only"]}
["Total energies",{"$nulls":5},"Zero-point energy and entropy contributions"]
[]
["CCSD(T)"]
["Summary of the total energies obtained at the\nCCSD(T)/Def2-TZVPP/SMD level of theory. All energies are stated in [Ha].",{"$nulls":5},"Summary of entropy and zero-point energy corrections used in connection with the\nab-initio computations. The data were extracted from PBE0//6-311++G**/SMD\nCalculations. All energies are stated in [Ha].             "]
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[]
["CCSD"]
["Summary of the total energies obtained at the\nCCSD/Def2-TZVPP/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
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["29\t","\t-629.52764169\t","\t-629.49253675\t","\t-629.26930298\t"]
["30\t","\t-343.97678181\t","\t-343.96087489\t","\t-343.74076198\t"]
["31\t","\t-248.99029198\t","\t-248.99163551\t","\t-248.79139191\t"]
["32\t","\t-229.61379431\t","\t-229.60260987\t","\t-229.37828549\t"]
["33\t","\t-477.4545763\t","\t-477.43561339\t","\t-477.24138543\t"]
["34\t","\t-796.77011623\t","\t-796.71573919\t","\t-796.4853904\t"]
["35\t","\t-300.91273805\t","\t-300.92683988\t","\t-300.72194508\t"]
["36\t","\t-225.7978722\t","\t-225.78678165\t","\t-225.54979202\t"]
["37\t","\t-363.12230988\t","\t-363.09306658\t","\t-362.89117861\t"]
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["39\t","\t-382.96731081\t","\t-382.93234711\t","\t-382.70997397\t"]
["40\t","\tunstable\t","\t-5184.6235969\t","\t-5184.3250487\t"]
["41\t","\tunstable\t","\t-1876.8696096\t","\t-1876.5331655\t"]
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["43\t","\tunstable\t","\t-633.48154742\t","\t-633.24790399\t"]
["44\t","\tunstable\t","\t-997.90641649\t","\t-997.57133355\t"]
["45\t","\t-348.58376473\t","\t-348.54475519\t","\t-348.28380871\t"]
["46\t","\t-344.98707653\t","\t-344.91424293\t","\t-344.66012849\t"]
["47\t","\t-271.31415062\t","\t-271.27573532\t","\t-271.01193108\t"]
["48\t","\t-309.3528035\t","\t-309.31963275\t","\t-309.0699062\t"]
["49\t","\t-387.8187417\t","\t-387.78837128\t","\t-387.53691767\t"]
["50\t","\t-384.22352649\t","\t-384.15699916\t","\t-383.90116197\t"]
["51\t","\t-419.61581809\t","\t-419.58937848\t","\t-419.38140413\t"]
["52\t","\t-385.1384883\t","\t-385.18045724\t","\t-385.0060039\t"]
["53\t","\t-228.19344089\t","\t-228.24581351\t","\t-228.04536489\t"]
["54\t","\t-325.3847943\t","\t-325.36881982\t","\t-325.1258771\t"]
["55\t","\t-459.34751984\t","\t-459.287396\t","\t-459.03355955\t"]
["56\t","\t-306.00441758\t","\t-305.98449838\t","\t-305.70506034\t"]
["57\t","\t-532.11503651\t","\t-532.0204382\t","\t-531.74730989\t"]
["58\t","\t-804.12708271\t","\t-804.04430776\t","\t-803.78563498\t"]
["59\t","\t-975.98567772\t","\t-975.88861733\t","\t-975.55019285\t"]
["60\t","\t-247.8395592\t","\t-247.793694\t","\t-247.54568515\t"]
["61\t","\t-538.47765076\t","\t-538.40502974\t","\t-538.20417837\t"]
["62\t","\t--\t","\t--\t","\t--\t"]
["63\t","\t-380.99393678\t","\t-380.9047725\t","\t-380.78072801\t"]
["64\t","\t-231.79151875\t","\t-231.76698849\t","\t-231.52019664\t"]
["65\t","\tunstable\t","\t-2937.5809856\t","\t-2937.3961274\t"]
["H2\t","\t\t","\t-1.1723386695\t","\t\t"]
["HCOOH\t","\t\t","\t-189.4897853\t","\t\t"]
["HCOO-\t","\t\t","\t-189.02657786\t","\t\t"]
[]
["MP2"]
["Summary of the total energies obtained at the\nMP2/Def2-TZVPP/SMD level of theory. All energies are stated in [Ha]."]
["Compound\t","G(Reduced) [Ha] ","\tG(Neutral) [Ha]\t","G(Oxidized) [Ha] "]
["1\t","\t-385.12496962789\t","\t-385.06408710684\t","\t-384.84479364299\t"]
["2\t","\t-270.99802124722\t","\t-270.96961979039\t","\t-270.72697597677\t"]
["3\t","\t-349.44765615786\t","\t-349.42437787136\t","\t-349.18622759676\t"]
["4\t","\t-538.37537431859\t","\t-538.30839122242\t","\t-538.07714231344\t"]
["5\t","\t-536.50007894077\t","\t-536.45601887706\t","\t-536.25463012149\t"]
["6\t","\t-668.691309637\t","\t-668.65679892672\t","\t-668.43800674645\t"]
["7\t","\t-232.9489045785\t","\t-232.89856205402\t","\t-232.68694834107\t"]
["8\t","\t-539.5986341887\t","\t-539.53992575703\t","\t-539.30692306072\t"]
["9\t","\t-194.89724326911\t","\t-194.88600443931\t","\t-194.64410551065\t"]
["10\t","\t-272.14968039634\t","\t-272.13042667772\t","\t-271.89239394571\t"]
["11\t","\t-235.31902371147\t","\t-235.30688514833\t","\t-235.0629063229\t"]
["12\t","\t-271.22726785597\t","\t-271.20733046109\t","\t-270.96854425297\t"]
["13\t","\t-2920.3599771057\t","\t-2920.3050006287\t","\t-2920.0768951777\t"]
["14\t","\t-382.03501557895\t","\t-382.00266292846\t","\t-381.79526238634\t"]
["15\t","\t-306.90363029387\t","\t-306.87379304188\t","\t-306.6443508818\t"]
["16\t","\t-399.01931337345\t","\t-398.96551183476\t","\t-398.72216551724\t"]
["17\t","\t-307.04900968466\t","\t-307.10363954064\t","\t-306.8784707145\t"]
["18\t","\t-346.1053123466\t","\t-346.07650720003\t","\t-345.85164162247\t"]
["19\t","\t-251.33859485903\t","\t-251.36504135854\t","\t-251.15819518073\t"]
["20\t","\t-287.04118148633\t","\t-287.01423332645\t","\t-286.81632974186\t"]
["21\t","\t-291.74828518114\t","\t-291.78386569069\t","\t-291.57652539003\t"]
["22\t","\t-517.82459091682\t","\t-517.79901877534\t","\t-517.60983016196\t"]
["23\t","\t-520.17401309019\t","\t-520.17309279095\t","\t-519.99767031781\t"]
["24\t","\t-365.46336659455\t","\t-365.43741412306\t","\t-365.24767892772\t"]
["25\t","\t-291.73165959989\t","\t-291.76734799814\t","\t-291.57563463628\t"]
["26\t","\t-342.30571027802\t","\t-342.28607379592\t","\t-342.10301821582\t"]
["27\t","\t-445.0723535216\t","\t-445.07185443813\t","\t-444.90116897511\t"]
["28\t","\t-326.26755566142\t","\t-326.24086449992\t","\t-326.04823937927\t"]
["29\t","\t-629.49706949358\t","\t-629.45850264468\t","\t-629.23160338049\t"]
["30\t","\t-343.9587649414\t","\t-343.93896906234\t","\t-343.71251351386\t"]
["31\t","\t-248.96777238218\t","\t-248.96582992026\t","\t-248.75697879591\t"]
["32\t","\t-229.60379879105\t","\t-229.58741158436\t","\t-229.35814747012\t"]
["33\t","\t-477.43396584738\t","\t-477.40990175853\t","\t-477.20781247561\t"]
["34\t","\t-796.7436066454\t","\t-796.69534920604\t","\t-796.45824287917\t"]
["35\t","\t-300.90224056411\t","\t-300.91447372918\t","\t-300.69973272781\t"]
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["37\t","\t-363.10897583524\t","\t-363.07490666185\t","\t-362.86288797015\t"]
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["39\t","\t-382.95540306775\t","\t-382.91537508912\t","\t-382.68455224877\t"]
["40\t","\tunstable\t","\t-5184.6061076246\t","\t-5184.3105306531\t"]
["41\t","\tunstable\t","\t-1876.8166827472\t","\t-1876.4857162911\t"]
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["43\t","\tunstable\t","\t-633.53098488522\t","\t-633.30094786401\t"]
["44\t","\tunstable\t","\t-997.85559642401\t","\t-997.52984947088\t"]
["45\t","\t-348.52494297902\t","\t-348.48482183201\t","\t-348.20462355747\t"]
["46\t","\t-344.96959897974\t","\t-344.89196291421\t","\t-344.62904236136\t"]
["47\t","\t-271.26468719496\t","\t-271.22524037562\t","\t-270.94139920461\t"]
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["50\t","\t-384.1977398585\t","\t-384.1252278077\t","\t-383.86217998676\t"]
["51\t","\t-419.60853573541\t","\t-419.57813960044\t","\t-419.37770352056\t"]
["52\t","\t-385.09449991856\t","\t-385.1330688783\t","\t-384.95523384902\t"]
["53\t","\t-228.18490522282\t","\t-228.23589882022\t","\t-228.04376779178\t"]
["54\t","\t-325.34165651178\t","\t-325.32665502407\t","\t-325.07291985886\t"]
["55\t","\t-459.32360817406\t","\t-459.25806698453\t","\t-458.99602859384\t"]
["56\t","\t-305.97589064186\t","\t-305.95668538044\t","\t-305.65826839795\t"]
["57\t","\t-532.11792125083\t","\t-532.01675561429\t","\t-531.73569830036\t"]
["58\t","\t-804.10506570694\t","\t-804.0172393492\t","\t-803.74947021812\t"]
["59\t","\t-975.98971516424\t","\t-975.89150048519\t","\t-975.5597591928\t"]
["60\t","\t-247.82430025549\t","\t-247.7752728907\t","\t-247.51640340168\t"]
["61\t","\t-538.46444810337\t","\t-538.38004677341\t","\t-538.18124270249\t"]
["62\t","\t--\t","\t--\t","\t--\t"]
["63\t","\t-380.99279302937\t","\t-380.89843854651\t","\t-380.76043659838\t"]
["64\t","\t-231.76957571233\t","\t-231.74214950809\t","\t-231.48855693807\t"]
["65\t","\tunstable\t","\t-2937.5414910336\t","\t-2937.3494352568\t"]
["H2\t","\t\t","\t-1.1646181\t","\t\t"]
["HCOOH\t","\t\t","\t-189.4838122\t","\t\t"]
["HCOO-\t","\t\t","\t-189.0262689\t","\t\t"]