Name,Index,Training,Main Rate,,Citation,Note,Metal,Valency,d count,Coordination,Axial Symmetry,N Oxos,"B(M,O)","v(M,O)",BDE,pKa,E0,Charge,Mass,,T,kT,Solvent,Abraham Alpha,Abraham Beta,Abraham Alpha*Beta,,DHA k2,DHA Corr,DHA H_Act,DHA S_Act,DHA KIE,,EtPh k2,EtPH Corr,EtPh H_Act,EtPH S_Act,EtPh KIE,,CHD k2,CHD Corr,,TPM k2,TPM Corr,TPM H_Act,TPM S_Act,,iPrPh k2,iPrPh Corr,iPrPh H_Act,iPrPh S_Act,iPrPh KIE,,Tol k2,Tol Corr,Tol H_Act,Tol S_Act,Tol KIE,,CyclOct k2,CyclOct Corr,CyclOct H_Act,CyclOct S_Act,,DMB k2,DMB Corr,,CyclHex k2,CyclHex Corr,CyclHex H_Act,CyclHex S_Act,,Xth k2,Xth Corr,Xth H_Act,Xth S_Act,Xth KIE,,Fl k2,Fl Corr,Fl H_Act,Fl S_Act,Fl KIE,,DPM k2,DPM Corr,DPM H_Act,DPM S_Act,,cCHD k2,cCHD Corr,,AcrH2 k2,AcrH2 Corr,AcrH2 H_Act,AcrH2 S_Act,AcrH2 KIE,,BNAH k2,BNAH Corr,BNAH H_Act,BNAH S_Act,,Ind k2,Ind Corr,,CHxene k2,CHxene Corr,,Exp BDFE Slope,,Mult O,Mult OH,ΔMult,Mult O-,Mult OH+,,%BV Tot,%BV SW,%BV NW,%BV NE,%BV SE,%BV Dev,,Min Angle,Max Angle,Height,Depth,,Oxo λ,Hydroxide λ,Oxo Frequency,Hydroxide Frequency,Length M-O,Length M-OH,ΔLength M-O,Oxo Stretch,Hydroxide Stretch,Total ΔLength M-L,,IBO Spin O,IBO Spin M,ΔIBO Spin O,ΔIBO Spin M,Spin Excitation,,IBO Charge M Oxo,IBO Charge O Oxo,IBO Charge M Hydroxide,IBO Charge O Hydroxide,IBO Charge H Hydroxide,ΔIBO Charge O(H),,DHA ΔE_PCET,DHA ΔE_PT,DHA ΔE_ET,DHA η (E),DHA |η| (E),DHA ΔE_CT Average,DHA ΔG_PCET,DHA ΔG_PT,DHA ΔG_ET,DHA η (G),DHA |η| (G),DHA ΔG_CT Average,,CHD ΔE_PCET,CHD ΔE_PT,CHD ΔE_ET,CHD η (E),CHD |η| (E),CHD ΔE_CT Average,CHD ΔG_PCET,CHD ΔG_PT,CHD ΔG_ET,CHD η (G),CHD |η| (G),CHD ΔG_CT Average,,Xth ΔE_PCET,Xth ΔE_PT,Xth ΔE_ET,Xth η (E),Xth |η| (E),Xth ΔE_CT Average,Xth ΔG_PCET,Xth ΔG_PT,Xth ΔG_ET,Xth η (G),Xth |η| (G),Xth ΔG_CT Average,,Fl ΔE_PCET,Fl ΔE_PT,Fl ΔE_ET,Fl η (E),Fl |η| (E),Fl ΔE_CT Average,Fl ΔG_PCET,Fl ΔG_PT,Fl ΔG_ET,Fl η (G),Fl |η| (G),Fl ΔG_CT Average,,DHA PCET Barrier,CHD PCET Barrier,Xth PCET Barrier,Fl PCET Barrier
[FeIV(O)(Me3NTB)(MeCN)]2+,0,1,1,,"Sook Seo, M.; Hee Kim, N.; Cho, K.-B.; Eun So, J.; Kyung Park, S.; Clémancey, M.; Garcia-Serres, R.; Latour, J.-M.; Shaik, S.; Nam, W. A Mononuclear Nonheme Iron( Iv )-Oxo Complex Which Is More Reactive than Cytochrome P450 Model Compound I. Chemical Science 2011, 2 (6), 1039–1045. https://doi.org/10.1039/C1SC00062D.",Possible isomerism; extremely low-lying high spin state,Fe,IV,4,6,pC4,1,,,,,,2,562.46,,-40,0.46326905,MeCN,0,,0,,780,4,,,,,0.75,2,,,26,,240,2,,10,1,,,,1,1,,,,,0.16,3,,,,,0.14,16,,,,0.15,2,,0.02,12,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.183708697,,3,6,3,6,3,,66.3,77.9,75.5,55.6,56.3,10.41258253,,30.9981957,81.33530487,3.426873583,2.57140941,,23.12317356,35.52698802,923.588131,655.357375,1.615460759,1.807027122,0.191566363,42.47621012,21.38678268,0.919158801,,0.85199,1.20642,-0.44976,2.84935,16.03395568,,1.16812,-0.51876,1.58141,-0.86498,0.38602,0.0398,,-8.908108174,61.42421636,37.78505809,16.71288489,16.71288489,49.60463723,-15.86487778,57.68587861,29.33288438,20.04556692,20.04556692,43.50938149,,-12.40397587,68.50454952,34.7645232,23.8541986,23.8541986,51.63453636,-19.22240747,64.7982377,26.51837864,27.06386035,27.06386035,45.65830817,,-12.34122922,61.25358971,27.13480608,24.12198003,24.12198003,44.1941979,-18.70982353,56.98313295,21.04310758,25.40959794,25.40959794,39.01312026,,-5.109295908,51.10507142,31.97932339,13.52190386,13.52190386,41.54219741,-11.62099186,47.84694814,25.90163044,15.51533961,15.51533961,36.87428929,,2.303265853,3.633147162,,
[FeIV(O)(TMG2dien)(MeCN)]2+,1,0,1,,"England, J.; Guo, Y.; Van Heuvelen, K. M.; Cranswick, M. A.; Rohde, G. T.; Bominaar, E. L.; Münck, E.; Que, L. A More Reactive Trigonal-Bipyramidal High-Spin Oxoiron(IV) Complex with a Cis-Labile Site. J. Am. Chem. Soc. 2011, 133 (31), 11880–11883. https://doi.org/10.1021/ja2040909.",,Fe,IV,4,5,C3,1,1.65,807,,,,2,426.4,,-30,0.48313905,MeCN,0,,0,,57,,,,,,,,,,,,18,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,5,6,1,6,5,,68,71.2,82.7,54,64.2,10.44949161,,31.08530017,86.30693868,3.423631952,2.835867606,,17.82830965,17.08699735,907.791453,635.210617,1.620932805,1.822550456,0.201617651,45.45481015,22.25579775,0.325594508,,0.69734,2.9596,-0.31898,1.03151,0,,1.36205,-0.61197,1.53024,-0.88855,0.3772,0.10062,,-4.977321723,61.45242707,45.95889888,10.95392443,10.95392443,53.70566297,-9.284046068,57.51081611,39.23591648,12.92035404,12.92035404,48.37336629,,-8.473189419,68.53276022,42.93836399,18.09523814,18.09523814,55.7355621,-12.63431043,64.62298934,36.43285461,19.93042525,19.93042525,50.52792198,,-8.41044277,61.28180042,35.30864686,18.36301956,18.36301956,48.29522364,-12.11490049,56.80017076,30.96535005,18.26521824,18.26521824,43.8827604,,-1.178509456,51.13328213,40.15316418,7.762943394,7.762943394,45.64322315,-5.035316226,47.6707157,35.81648371,8.380942022,8.380942022,41.74359971,,4.379746649,5.393453785,,
[FeIV(O)(TMG3tren)]2+,2,1,1,,"England, J.; Martinho, M.; Farquhar, E. R.; Frisch, J. R.; Bominaar, E. L.; Münck, E.; Que, L. A Synthetic High-Spin Oxoiron(IV) Complex: Generation, Spectroscopic Characterization, and Reactivity. Angewandte Chemie International Edition 2009, 48 (20), 3622–3626. https://doi.org/10.1002/anie.200900863.",,Fe,IV,4,5,C3,1,1.65,843,,,,2,512.53,,-30,0.48313905,MeCN,0,,0,,0.09,,,,18,,,,,,,,1.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,5,6,1,6,5,,79.6,83.7,78.3,75.1,81.2,3.21354555,,29.5260349,52.05735655,3.402551326,3.397480727,,18.50762282,16.09894693,924.844191,625.812093,1.616157508,1.825330621,0.209173113,50.78078767,23.2514579,0.331666521,,0.66157,2.95452,-0.31702,1.04924,0,,1.35385,-0.61793,1.51817,-0.89695,0.36221,0.08319,,-3.063684695,57.62233552,54.41837061,2.265203194,2.265203194,56.02035306,-7.223235274,54.48105547,47.48316197,4.947510704,4.947510704,50.98210872,,-6.559552392,64.70266867,51.39783571,9.406516904,9.406516904,58.05025219,-10.57349964,61.5932287,44.6801001,11.95758192,11.95758192,53.1366644,,-6.496805742,57.45170887,43.76811859,9.67429833,9.67429833,50.60991373,-10.0540897,53.77041012,39.21259554,10.29237491,10.29237491,46.49150283,,0.735127571,47.30319058,48.6126359,-0.92577784,0.92577784,47.95791324,-2.974505432,44.64095507,44.0637292,0.40809869,0.40809869,44.35234213,,7.459354924,6.682292006,,
[FeV(O)(TAML)]-,3,0,0,,"Kundu, S.; Thompson, J. V. K.; Shen, L. Q.; Mills, M. R.; Bominaar, E. L.; Ryabov, A. D.; Collins, T. J. Activation Parameters as Mechanistic Probes in the TAML Iron(V)–Oxo Oxidations of Hydrocarbons. Chemistry – A European Journal 2015, 21 (4), 1803–1810. https://doi.org/10.1002/chem.201405024.",Data workup is unusual; DHA data doesn't fit trends in Eyring parameters,Fe,V,3,5,C4,1,1.58,,,,,-1,442.26,,-40,0.46326905,Wet MeCN,0,,0,,230,1,4.5,-28,6,,0.145,1,6,-36.6,26,,,,,,,,,,0.091,1,3.4,-48.3,,,,,,,,,0.0457,1,9.3,-24,,,,,0.000259,1,14,-17,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.214220808,,2,3,1,3,2,,56,68.6,54.1,50,51.5,7.392732918,,49.24095993,98.64787799,1.801253762,1.174421283,,13.59004643,15.73902757,958.619465,638.790832,1.571646816,1.768306596,0.19665978,48.22521244,21.41405984,0.009237307,,0.26071,0.75378,-0.19307,1.00552,0,,1.24783,-0.54729,1.27959,-0.75741,0.37411,0.16399,,-6.883349455,43.24452222,44.83726412,-1.126068529,1.126068529,44.04089317,-10.06646133,39.23716344,40.25983431,-0.723028305,0.723028305,39.74849888,,-10.37921715,50.32485537,41.81672923,6.015245181,6.015245181,46.0707923,-13.42399103,46.34952254,37.44532858,6.295265126,6.295265126,41.89742556,,-10.3164705,43.07389557,34.18701211,6.283026607,6.283026607,38.63045384,-12.91140708,38.53441778,31.97005751,4.641002711,4.641002711,35.25223765,,-3.084537189,32.92537728,39.03152942,-4.317049563,4.317049563,35.97845335,-5.822575418,29.39823298,36.82858038,-5.253255615,5.253255615,33.11340668,,3.555631794,,,
[FeV(O)(TAML)]-,3,1,1,,"Kundu, S.; Thompson, J. V. K.; Shen, L. Q.; Mills, M. R.; Bominaar, E. L.; Ryabov, A. D.; Collins, T. J. Activation Parameters as Mechanistic Probes in the TAML Iron(V)–Oxo Oxidations of Hydrocarbons. Chemistry – A European Journal 2015, 21 (4), 1803–1810. https://doi.org/10.1002/chem.201405024.",Data workup is unusual; DHA data doesn't fit trends in Eyring parameters,Fe,V,3,5,C4,1,1.58,,,,,-1,442.26,,-37,0.46923005,Wet MeCN,0,,0,,263,1,4.5,-28,,,0.179,1,6,-36.6,23,,,,,,,,,,0.101,1,3.4,-48.3,,,,,,,,,0.0554,1,9.3,-24,,,,,0.000286,1,14,-17,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.216989222,,2,3,1,3,2,,56,68.6,54.1,50,51.5,7.392732918,,49.24095993,98.64787799,1.801253762,1.174421283,,13.59004643,15.73902757,958.619465,638.790832,1.571646816,1.768306596,0.19665978,48.22521244,21.41405984,0.009237307,,0.26071,0.75378,-0.19307,1.00552,0,,1.24783,-0.54729,1.27959,-0.75741,0.37411,0.16399,,-6.883349455,43.24452222,44.83726412,-1.126068529,1.126068529,44.04089317,-10.08239007,39.22195757,40.24502879,-0.723311353,0.723311353,39.73349318,,-10.37921715,50.32485537,41.81672923,6.015245181,6.015245181,46.0707923,-13.43774032,46.33426931,37.43396258,6.292516856,6.292516856,41.88411594,,-10.3164705,43.07389557,34.18701211,6.283026607,6.283026607,38.63045384,-12.92311011,38.51686278,31.96097427,4.635013181,4.635013181,35.23891853,,-3.084537189,32.92537728,39.03152942,-4.317049563,4.317049563,35.97845335,-5.83705698,29.38266991,36.81728516,-5.256272988,5.256272988,33.09997754,,3.535471524,,,
[FeV(O)(TAML)]-,3,0,0,,"Kundu, S.; Thompson, J. V. K.; Shen, L. Q.; Mills, M. R.; Bominaar, E. L.; Ryabov, A. D.; Collins, T. J. Activation Parameters as Mechanistic Probes in the TAML Iron(V)–Oxo Oxidations of Hydrocarbons. Chemistry – A European Journal 2015, 21 (4), 1803–1810. https://doi.org/10.1002/chem.201405024.",Data workup is unusual; DHA data doesn't fit trends in Eyring parameters,Fe,V,3,5,C4,1,1.58,,,,,-1,442.26,,-34,0.47519105,Wet MeCN,0,,0,,313,1,4.5,-28,,,0.209,1,6,-36.6,23,,,,,,,,,,0.114,1,3.4,-48.3,,,,,,,,,0.0782,1,9.3,-24,,,,,0.000447,1,14,-17,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.213451626,,2,3,1,3,2,,56,68.6,54.1,50,51.5,7.392732918,,49.24095993,98.64787799,1.801253762,1.174421283,,13.59004643,15.73902757,958.619465,638.790832,1.571646816,1.768306596,0.19665978,48.22521244,21.41405984,0.009237307,,0.26071,0.75378,-0.19307,1.00552,0,,1.24783,-0.54729,1.27959,-0.75741,0.37411,0.16399,,-6.883349455,43.24452222,44.83726412,-1.126068529,1.126068529,44.04089317,-10.09840038,39.20663291,40.23016658,-0.723638307,0.723638307,39.71839974,,-10.37921715,50.32485537,41.81672923,6.015245181,6.015245181,46.0707923,-13.45157097,46.31888996,37.42253464,6.289723209,6.289723209,41.8707123,,-10.3164705,43.07389557,34.18701211,6.283026607,6.283026607,38.63045384,-12.93489315,38.49917118,31.95186949,4.628942291,4.628942291,35.22552034,,-3.084537189,32.92537728,39.03152942,-4.317049563,4.317049563,35.97845335,-5.851614915,29.36699337,36.80596419,-5.259352373,5.259352373,33.08647878,,3.494679458,,,
[FeV(O)(TAML)]-,3,0,0,,"Kundu, S.; Thompson, J. V. K.; Shen, L. Q.; Mills, M. R.; Bominaar, E. L.; Ryabov, A. D.; Collins, T. J. Activation Parameters as Mechanistic Probes in the TAML Iron(V)–Oxo Oxidations of Hydrocarbons. Chemistry – A European Journal 2015, 21 (4), 1803–1810. https://doi.org/10.1002/chem.201405024.",Data workup is unusual; DHA data doesn't fit trends in Eyring parameters,Fe,V,3,5,C4,1,1.58,,,,,-1,442.26,,-30,0.48313905,Wet MeCN,0,,0,,354,1,4.5,-28,,,0.253,1,6,-36.6,18,,,,,,,,,,0.128,1,3.4,-48.3,,,,,,,,,0.1063,1,9.3,-24,,,,,0.000856,1,14,-17,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.207155133,,2,3,1,3,2,,56,68.6,54.1,50,51.5,7.392732918,,49.24095993,98.64787799,1.801253762,1.174421283,,13.59004643,15.73902757,958.619465,638.790832,1.571646816,1.768306596,0.19665978,48.22521244,21.41405984,0.009237307,,0.26071,0.75378,-0.19307,1.00552,0,,1.24783,-0.54729,1.27959,-0.75741,0.37411,0.16399,,-6.883349455,43.24452222,44.83726412,-1.126068529,1.126068529,44.04089317,-10.11987345,39.18601593,40.2102633,-0.724142888,0.724142888,39.69813961,,-10.37921715,50.32485537,41.81672923,6.015245181,6.015245181,46.0707923,-13.47013782,46.29818916,37.40720143,6.285928325,6.285928325,41.8526953,,-10.3164705,43.07389557,34.18701211,6.283026607,6.283026607,38.63045384,-12.95072788,38.47537058,31.93969687,4.620721316,4.620721316,35.20753372,,-3.084537189,32.92537728,39.03152942,-4.317049563,4.317049563,35.97845335,-5.871143609,29.34591553,36.79083053,-5.263554902,5.263554902,33.06837303,,3.489652697,,,
[FeIV(O)(TMC)(MeCN)]2+,4,0,0,,"Sastri, C. V.; Lee, J.; Oh, K.; Lee, Y. J.; Lee, J.; Jackson, T. A.; Ray, K.; Hirao, H.; Shin, W.; Halfen, J. A.; Kim, J.; Que, L.; Shaik, S.; Nam, W. Axial Ligand Tuning of a Nonheme Iron(IV)–Oxo Unit for Hydrogen Atom Abstraction. PNAS 2007, 104 (49), 19181–19186. https://doi.org/10.1073/pnas.0709471104.",E0 values are potentially not reliable,Fe,IV,4,6,C4,1,1.646,834,,,-0.32,2,369.34,,0,0.54274905,MeCN,0,0.4307,0,,0.14,,,,,,,,,,,,0.12,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.39,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,74.1,72,77,72.5,74.8,1.991701534,,44.75120322,60.9589962,1.703561305,1.697783112,,21.02371223,22.74028108,924.650408,639.722596,1.610834896,1.80060856,0.189773664,41.78087997,19.99888731,0.580127594,,0.7602,1.36068,-0.36115,2.66603,10.64910484,,1.09144,-0.57755,1.52726,-0.85009,0.38668,0.11414,,1.521911668,71.9428329,46.78381583,17.78742507,17.78742507,59.36332436,-6.495821228,68.18035308,36.79805264,22.18728642,22.18728642,52.48920286,,-1.973956028,79.02316605,43.76328094,24.92873878,24.92873878,61.39322349,-9.824333218,75.29155599,34.02883488,29.17274382,29.17274382,54.66019544,,-1.911209379,71.77220625,36.13356381,25.1965202,25.1965202,53.95288503,-9.284370335,67.44482755,28.58735366,27.47223404,27.47223404,48.01609061,,5.320723935,61.62368796,40.97808113,14.59644403,14.59644403,51.30088454,-2.232248783,58.33709859,33.41611555,17.61913501,17.61913501,45.87660707,,8.186556754,8.766504314,7.248360552,
[FeIV(O)(TMC)(MeCN)]2+,4,1,1,,"Sastri, C. V.; Lee, J.; Oh, K.; Lee, Y. J.; Lee, J.; Jackson, T. A.; Ray, K.; Hirao, H.; Shin, W.; Halfen, J. A.; Kim, J.; Que, L.; Shaik, S.; Nam, W. Axial Ligand Tuning of a Nonheme Iron(IV)–Oxo Unit for Hydrogen Atom Abstraction. PNAS 2007, 104 (49), 19181–19186. https://doi.org/10.1073/pnas.0709471104.",E0 values are potentially not reliable,Fe,IV,4,6,C4,1,1.646,834,,,-0.32,2,369.34,,0,0.54274905,1:1 MeCN:MeOH,0.367,0.4307,0.1580669,,0.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,74.1,72,77,72.5,74.8,1.991701534,,44.75120322,60.9589962,1.703561305,1.697783112,,21.02371223,22.74028108,924.650408,639.722596,1.610834896,1.80060856,0.189773664,41.78087997,19.99888731,0.580127594,,0.7602,1.36068,-0.36115,2.66603,10.64910484,,1.09144,-0.57755,1.52726,-0.85009,0.38668,0.11414,,1.521911668,71.9428329,46.78381583,17.78742507,17.78742507,59.36332436,-6.495821228,68.18035308,36.79805264,22.18728642,22.18728642,52.48920286,,-1.973956028,79.02316605,43.76328094,24.92873878,24.92873878,61.39322349,-9.824333218,75.29155599,34.02883488,29.17274382,29.17274382,54.66019544,,-1.911209379,71.77220625,36.13356381,25.1965202,25.1965202,53.95288503,-9.284370335,67.44482755,28.58735366,27.47223404,27.47223404,48.01609061,,5.320723935,61.62368796,40.97808113,14.59644403,14.59644403,51.30088454,-2.232248783,58.33709859,33.41611555,17.61913501,17.61913501,45.87660707,,7.992971767,,,
[FeIV(O)(TMC)(MeCN)]2+,4,0,0,,"Sastri, C. V.; Lee, J.; Oh, K.; Lee, Y. J.; Lee, J.; Jackson, T. A.; Ray, K.; Hirao, H.; Shin, W.; Halfen, J. A.; Kim, J.; Que, L.; Shaik, S.; Nam, W. Axial Ligand Tuning of a Nonheme Iron(IV)–Oxo Unit for Hydrogen Atom Abstraction. PNAS 2007, 104 (49), 19181–19186. https://doi.org/10.1073/pnas.0709471104.",E0 values are potentially not reliable,Fe,IV,4,6,C4,1,1.646,834,,,-0.32,2,369.34,,25,0.59242405,MeCN,0,0.4307,0,,0.5,,,,10,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,74.1,72,77,72.5,74.8,1.991701534,,44.75120322,60.9589962,1.703561305,1.697783112,,21.02371223,22.74028108,924.650408,639.722596,1.610834896,1.80060856,0.189773664,41.78087997,19.99888731,0.580127594,,0.7602,1.36068,-0.36115,2.66603,10.64910484,,1.09144,-0.57755,1.52726,-0.85009,0.38668,0.11414,,1.521911668,71.9428329,46.78381583,17.78742507,17.78742507,59.36332436,-6.870806815,68.11495937,36.4093088,22.41589495,22.41589495,52.26213408,,-1.973956028,79.02316605,43.76328094,24.92873878,24.92873878,61.39322349,-10.18134255,75.22499097,33.66751135,29.38113809,29.38113809,54.44625116,,-1.911209379,71.77220625,36.13356381,25.1965202,25.1965202,53.95288503,-9.624171707,67.35737891,28.25087651,27.6482972,27.6482972,47.80412771,,5.320723935,61.62368796,40.97808113,14.59644403,14.59644403,51.30088454,-2.594567961,58.26948092,33.06088585,17.82247672,17.82247672,45.66518338,,8.155753317,,,
[FeIV(O)(TMC)(N3)]+,5,1,1,,"Sastri, C. V.; Lee, J.; Oh, K.; Lee, Y. J.; Lee, J.; Jackson, T. A.; Ray, K.; Hirao, H.; Shin, W.; Halfen, J. A.; Kim, J.; Que, L.; Shaik, S.; Nam, W. Axial Ligand Tuning of a Nonheme Iron(IV)–Oxo Unit for Hydrogen Atom Abstraction. PNAS 2007, 104 (49), 19181–19186. https://doi.org/10.1073/pnas.0709471104.",E0 values are potentially not reliable,Fe,IV,4,6,C4,1,,,,,-0.6,1,370.31,,0,0.54274905,MeCN,0,0.59242,0,,2.4,,,,17,,,,,,,,1.4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,9.6,,,,17,,0.15,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.282522715,,3,6,3,6,3,,74.1,72.1,76.9,72.6,74.7,1.900493357,,44.66030825,61.04147861,1.70364176,1.697879761,,19.46910902,22.12604694,886.414248,557.716855,1.628102686,1.8698986,0.241795914,62.33356121,24.67607165,0.511732561,,0.69096,1.39548,-0.40358,2.61648,7.217976638,,1.11115,-0.6577,1.51879,-0.91515,0.35336,0.09591,,-2.091004037,50.45016116,56.00548315,-3.927612649,3.927612649,53.22782216,-9.447090089,47.08905904,46.56939663,0.367401323,0.367401323,46.82922784,,-5.586871733,57.53049432,52.98494826,3.213701061,3.213701061,55.25772129,-12.77560208,54.20026195,43.80017888,7.352858731,7.352858731,49.00022041,,-5.524125084,50.27953451,45.35523114,3.481482487,3.481482487,47.81738282,-12.2356392,46.35353351,38.35869766,5.652348948,5.652348948,42.35611559,,1.70780823,40.13101622,50.19974845,-7.118593683,7.118593683,45.16538234,-5.183517644,37.24580455,43.18745954,-4.200750083,4.200750083,40.21663205,,6.643591331,7.432733037,5.509028797,7.817151282
[FeIV(O)(TMC)(N3)]+,5,0,0,,"Sastri, C. V.; Lee, J.; Oh, K.; Lee, Y. J.; Lee, J.; Jackson, T. A.; Ray, K.; Hirao, H.; Shin, W.; Halfen, J. A.; Kim, J.; Que, L.; Shaik, S.; Nam, W. Axial Ligand Tuning of a Nonheme Iron(IV)–Oxo Unit for Hydrogen Atom Abstraction. PNAS 2007, 104 (49), 19181–19186. https://doi.org/10.1073/pnas.0709471104.",E0 values are potentially not reliable,Fe,IV,4,6,C4,1,,,,,-0.6,1,370.31,,0,0.54274905,1:1 MeCN:MeOH,0.367,0.59242,0.21741814,,4.9,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,74.1,72.1,76.9,72.6,74.7,1.900493357,,44.66030825,61.04147861,1.70364176,1.697879761,,19.46910902,22.12604694,886.414248,557.716855,1.628102686,1.8698986,0.241795914,62.33356121,24.67607165,0.511732561,,0.69096,1.39548,-0.40358,2.61648,7.217976638,,1.11115,-0.6577,1.51879,-0.91515,0.35336,0.09591,,-2.091004037,50.45016116,56.00548315,-3.927612649,3.927612649,53.22782216,-9.447090089,47.08905904,46.56939663,0.367401323,0.367401323,46.82922784,,-5.586871733,57.53049432,52.98494826,3.213701061,3.213701061,55.25772129,-12.77560208,54.20026195,43.80017888,7.352858731,7.352858731,49.00022041,,-5.524125084,50.27953451,45.35523114,3.481482487,3.481482487,47.81738282,-12.2356392,46.35353351,38.35869766,5.652348948,5.652348948,42.35611559,,1.70780823,40.13101622,50.19974845,-7.118593683,7.118593683,45.16538234,-5.183517644,37.24580455,43.18745954,-4.200750083,4.200750083,40.21663205,,6.256195258,,,
[FeIV(O)(TMC)(CF3CO2)]+,6,1,1,,"Sastri, C. V.; Lee, J.; Oh, K.; Lee, Y. J.; Lee, J.; Jackson, T. A.; Ray, K.; Hirao, H.; Shin, W.; Halfen, J. A.; Kim, J.; Que, L.; Shaik, S.; Nam, W. Axial Ligand Tuning of a Nonheme Iron(IV)–Oxo Unit for Hydrogen Atom Abstraction. PNAS 2007, 104 (49), 19181–19186. https://doi.org/10.1073/pnas.0709471104.",E0 values are potentially not reliable,Fe,IV,4,6,C4,1,,,,,-0.5,1,441.3,,0,0.54274905,MeCN,0,,0,,1.3,,,,19,,,,,,,,1.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,7.6,,,,20,,0.051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.351019353,,3,6,3,6,3,,74.2,72.5,77.3,73.2,73.9,1.843061312,,44.07252175,61.35902351,1.734355662,1.729379581,,20.12715069,23.3186824,915.764524,592.904747,1.614403242,1.843234753,0.228831511,59.58677132,24.97767891,0.473706796,,0.69945,1.43609,-0.36664,2.62438,8.286588565,,1.13025,-0.62051,1.5615,-0.89088,0.36517,0.0948,,-1.25742252,60.14462193,52.74905881,5.228663125,5.228663125,56.44684037,-8.661599252,56.66768723,42.65630163,9.906049621,9.906049621,49.66199443,,-4.753290217,67.22495508,49.72852392,12.36997683,12.36997683,58.4767395,-11.99011124,63.77889014,39.88708388,16.89150703,16.89150703,51.83298701,,-4.690543568,59.97399528,42.09880679,12.63775826,12.63775826,51.03640104,-11.45014836,55.93216171,34.44560266,15.19099725,15.19099725,45.18888218,,2.541389746,49.82547699,46.94332411,2.03768209,2.03768209,48.38440055,-4.398026806,46.82443274,39.27436454,5.337898216,5.337898216,43.04939864,,6.932305853,7.492760689,5.591443756,8.361054202
[FeIV(O)(TMCS)]+,7,1,1,,"Sastri, C. V.; Lee, J.; Oh, K.; Lee, Y. J.; Lee, J.; Jackson, T. A.; Ray, K.; Hirao, H.; Shin, W.; Halfen, J. A.; Kim, J.; Que, L.; Shaik, S.; Nam, W. Axial Ligand Tuning of a Nonheme Iron(IV)–Oxo Unit for Hydrogen Atom Abstraction. PNAS 2007, 104 (49), 19181–19186. https://doi.org/10.1073/pnas.0709471104.",E0 value is in 1:1 MeCN:MeOH and is potentially not reliable,Fe,IV,4,6,C4,1,1.7,,,,-1,1,373.37,,0,0.54274905,1:1 MeCN:MeOH,0.367,0.664129,0.243735343,,7.5,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,74.1,77.2,72,75.5,71.9,2.280898946,,42.48507772,59.1797253,1.750246895,1.743314128,,15.06973193,19.84272532,846.084598,470.600905,1.645747355,1.888681647,0.242934293,57.32654834,17.73510365,0.55920271,,0.70751,1.40821,-0.42984,2.58435,4.657060095,,1.05672,-0.69518,1.44637,-0.9228,0.34508,0.11746,,-2.109229145,42.6959787,59.26736579,-11.71597067,11.71597067,50.98167225,-8.519056444,40.1401479,50.07451288,-7.023596039,7.023596039,45.10733039,,-5.605096842,49.77631186,56.24683089,-4.574656957,4.574656957,53.01157138,-11.84756843,47.25135081,47.30529512,-0.038138631,0.038138631,47.27832296,,-5.542350193,42.52535206,48.61711377,-4.306875532,4.306875532,45.57123291,-11.30760555,39.40462237,41.8638139,-1.738648414,1.738648414,40.63421814,,1.689583121,32.37683377,53.46163108,-14.9069517,14.9069517,42.91923242,-4.255483998,30.2968934,46.69257579,-11.59174744,11.59174744,38.49473459,,6.022977066,,,
[MnIV(O)(H3buea)]-,8,0,0,,"Parsell, T. H.; Yang, M.-Y.; Borovik, A. S. C−H Bond Cleavage with Reductants: Re-Investigating the Reactivity of Monomeric MnIII/IV−Oxo Complexes and the Role of Oxo Ligand Basicity. J. Am. Chem. Soc. 2009, 131 (8), 2762–2763. https://doi.org/10.1021/ja8100825.",Calculated BDE does not match experimental BDE,Mn,IV,3,5,C3,1,,737,89,15,-1,-1,511.55,,20,0.58248905,DMSO,0,,0,,0.026,8,5,-49,6.8,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4,5,1,5,4,,72.3,77.3,86.3,45.1,80.6,16.0446837,,14.69756961,50.16495118,4.753593037,3.989782591,,20.84707582,21.16145213,800.10865,525.898278,1.675492794,1.88220461,0.206711817,37.11753323,16.03557998,0.198394451,,0.22853,2.72851,-0.19186,1.05141,0,,1.31371,-0.78341,1.34786,-0.84515,0.35389,0.29215,,5.269405544,29.51696989,69.28745806,-28.11773514,28.11773514,49.40221397,0.802945127,27.60738804,62.38595564,-24.58844729,24.58844729,44.99667184,,1.773537847,36.59730304,66.26692317,-20.97642143,20.97642143,51.4321131,-2.511169607,34.71767539,59.63874209,-17.61919415,17.61919415,47.17820874,,1.836284496,29.34634324,58.63720605,-20.70864001,20.70864001,43.99177464,-1.957446744,26.85431203,54.21690702,-19.34535466,19.34535466,40.53560952,,9.06821781,19.19782495,63.48172336,-31.30871618,31.30871618,41.33977415,5.07663202,17.76232532,59.03066869,-29.17671876,29.17671876,38.39649701,,8.451258099,,,
[MnIV(O)(H3buea)]-,8,1,1,,"Parsell, T. H.; Yang, M.-Y.; Borovik, A. S. C−H Bond Cleavage with Reductants: Re-Investigating the Reactivity of Monomeric MnIII/IV−Oxo Complexes and the Role of Oxo Ligand Basicity. J. Am. Chem. Soc. 2009, 131 (8), 2762–2763. https://doi.org/10.1021/ja8100825.",Calculated BDE does not match experimental BDE,Mn,IV,3,5,C3,1,,737,89,15,-1,-1,511.55,,30,0.60235905,DMSO,0,,0,,0.038,8,5,-49,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4,5,1,5,4,,72.3,77.3,86.3,45.1,80.6,16.0446837,,14.69756961,50.16495118,4.753593037,3.989782591,,20.84707582,21.16145213,800.10865,525.898278,1.675492794,1.88220461,0.206711817,37.11753323,16.03557998,0.198394451,,0.22853,2.72851,-0.19186,1.05141,0,,1.31371,-0.78341,1.34786,-0.84515,0.35389,0.29215,,5.269405544,29.51696989,69.28745806,-28.11773514,28.11773514,49.40221397,0.70622542,27.58551583,62.32814197,-24.56303668,24.56303668,44.9568289,,1.773537847,36.59730304,66.26692317,-20.97642143,20.97642143,51.4321131,-2.600740911,34.69528206,59.59172381,-17.60178432,17.60178432,47.14350293,,1.836284496,29.34634324,58.63720605,-20.70864001,20.70864001,43.99177464,-2.04011856,26.82338519,54.18040464,-19.34141275,19.34141275,40.50189492,,9.06821781,19.19782495,63.48172336,-31.30871618,31.30871618,41.33977415,4.985024768,17.73963604,58.98666235,-29.1616476,29.1616476,38.36314919,,8.500857786,,,
[MnIV(O)(H3buea)]-,8,0,0,,"Parsell, T. H.; Yang, M.-Y.; Borovik, A. S. C−H Bond Cleavage with Reductants: Re-Investigating the Reactivity of Monomeric MnIII/IV−Oxo Complexes and the Role of Oxo Ligand Basicity. J. Am. Chem. Soc. 2009, 131 (8), 2762–2763. https://doi.org/10.1021/ja8100825.",Calculated BDE does not match experimental BDE,Mn,IV,3,5,C3,1,,737,89,15,-1,-1,511.55,,40,0.62222905,DMSO,0,,0,,0.05,8,5,-49,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4,5,1,5,4,,72.3,77.3,86.3,45.1,80.6,16.0446837,,14.69756961,50.16495118,4.753593037,3.989782591,,20.84707582,21.16145213,800.10865,525.898278,1.675492794,1.88220461,0.206711817,37.11753323,16.03557998,0.198394451,,0.22853,2.72851,-0.19186,1.05141,0,,1.31371,-0.78341,1.34786,-0.84515,0.35389,0.29215,,5.269405544,29.51696989,69.28745806,-28.11773514,28.11773514,49.40221397,0.608475562,27.56264411,62.26984371,-24.53799012,24.53799012,44.91624391,,1.773537847,36.59730304,66.26692317,-20.97642143,20.97642143,51.4321131,-2.691383464,34.67185256,59.54406878,-17.58465687,17.58465687,47.10796067,,1.836284496,29.34634324,58.63720605,-20.70864001,20.70864001,43.99177464,-2.123846748,26.79127806,54.1437267,-19.33818119,19.33818119,40.46750238,,9.06821781,19.19782495,63.48172336,-31.30871618,31.30871618,41.33977415,4.89241999,17.71600443,58.94248612,-29.14712255,29.14712255,38.32924528,,8.600415661,,,
[MnIV(O)(H3buea)]-,8,0,0,,"Parsell, T. H.; Yang, M.-Y.; Borovik, A. S. C−H Bond Cleavage with Reductants: Re-Investigating the Reactivity of Monomeric MnIII/IV−Oxo Complexes and the Role of Oxo Ligand Basicity. J. Am. Chem. Soc. 2009, 131 (8), 2762–2763. https://doi.org/10.1021/ja8100825.",Calculated BDE does not match experimental BDE,Mn,IV,3,5,C3,1,,737,89,15,-1,-1,511.55,,50,0.64209905,DMSO,0,,0,,0.064,8,5,-49,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4,5,1,5,4,,72.3,77.3,86.3,45.1,80.6,16.0446837,,14.69756961,50.16495118,4.753593037,3.989782591,,20.84707582,21.16145213,800.10865,525.898278,1.675492794,1.88220461,0.206711817,37.11753323,16.03557998,0.198394451,,0.22853,2.72851,-0.19186,1.05141,0,,1.31371,-0.78341,1.34786,-0.84515,0.35389,0.29215,,5.269405544,29.51696989,69.28745806,-28.11773514,28.11773514,49.40221397,0.509736547,27.53878688,62.21109214,-24.51331981,24.51331981,44.87493951,,1.773537847,36.59730304,66.26692317,-20.97642143,20.97642143,51.4321131,-2.783061519,34.64740412,59.49579913,-17.56781527,17.56781527,47.07160162,,1.836284496,29.34634324,58.63720605,-20.70864001,20.70864001,43.99177464,-2.208593874,26.75800914,54.10689352,-19.33566126,19.33566126,40.43245133,,9.06821781,19.19782495,63.48172336,-31.30871618,31.30871618,41.33977415,4.79885577,17.69144372,58.89816583,-29.13315253,29.13315253,38.29480477,,8.706457117,,,
[FeIV(O)(TMP)],9,1,1,,"Fertinger, C.; Hessenauer‐Ilicheva, N.; Franke, A.; van Eldik, R. Direct Comparison of the Reactivity of Model Complexes for Compounds 0, I, and II in Oxygenation, Hydrogen-Abstraction, and Hydride-Transfer Processes. Chemistry – A European Journal 2009, 15 (48), 13435–13440. https://doi.org/10.1002/chem.200901804.",,Fe,III,4,5,C4,1,,,,,,0,852.91,,-15,0.51294405,MeCN,0,,0,,2.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4.3,,,,,,0.09,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,4,3,,58.2,48.6,67.6,48.4,68.4,9.754358,,42.29604942,92.94092654,3.738759793,3.623629125,,20.71167451,23.77087627,937.342524,574.130561,1.605310662,1.83732421,0.232013548,64.17618524,24.0767902,0.436657093,,0.6727,1.37658,-0.31912,2.68259,43.70300818,,1.18983,-0.59796,1.59025,-0.932,0.36623,0.03219,,-6.179407442,44.2529979,73.49861569,-20.67665177,20.67665177,58.87580679,-10.85885035,39.31216193,67.67588493,-20.05315216,20.05315216,53.49402343,,-9.675275138,51.33333106,70.47808079,-13.53533806,13.53533806,60.90570593,-14.19822378,46.42391945,64.88985176,-13.05541414,13.05541414,55.65688561,,-9.612528489,44.08237125,62.84836367,-13.26755664,13.26755664,53.46536746,-13.66855033,38.58929667,59.43484497,-14.73780265,14.73780265,49.01207082,,-2.380595175,33.93385296,67.69288098,-23.86763281,23.86763281,50.81336697,-6.602753541,29.47041784,64.27482255,-24.60671413,24.60671413,46.87262019,,6.180244964,,5.47404107,7.516091232
[CoIII(O)(PhBtBuIm3)],10,0,1,,"Goetz, M. K.; Anderson, J. S. Experimental Evidence for PKa-Driven Asynchronicity in C–H Activation by a Terminal Co(III)–Oxo Complex. J. Am. Chem. Soc. 2019, 141 (9), 4051–4062. https://doi.org/10.1021/jacs.8b13490.",,Co,III,6,4,C3,1,1.682,815,84.6,15,,0,532.38,,23,0.58845005,THF,0,,0,,0.0584,2,13,-20,9.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.61,,,,3.1,,0.012,1,,,,0.027,2,,,,,,,,,,,,,,,,,,,,,1,4,3,4,1,,67.8,76.7,76.7,58.9,59,8.875070422,,40.63793193,83.12132806,2.745299152,1.993299578,,20.93378808,19.55392445,827.753094,530.116774,1.654627164,1.869815613,0.215188449,43.05167986,17.65759573,0.37681296,,0,0,0.16749,2.43001,11.94518189,,0.91081,-0.95344,1.06897,-0.98267,0.33383,0.3046,,-3.158019922,19.60061544,82.70226496,-44.61286621,44.61286621,51.1514402,-8.766774853,15.90114402,74.26448445,-41.26288169,41.26288169,45.08281423,,-6.653887619,26.68094859,79.68173006,-37.4715525,37.4715525,53.18133933,-12.07874108,23.01127911,71.5205249,-34.29603678,34.29603678,47.265902,,-6.59114097,19.42998879,72.05201294,-37.20377108,37.20377108,45.74100086,-11.52294984,15.14537086,66.10179611,-36.02619266,36.02619266,40.62358349,,0.640792344,9.281470498,76.89653025,-47.80384725,47.80384725,43.08900037,-4.49155783,6.055830134,70.91330634,-45.85423568,45.85423568,38.48456824,,8.865285059,,,7.538659209
[RuIV(O)(H+TPA)(bpy)]3+,11,0,1,,"Kojima, T.; Nakayama, K.; Ikemura, K.; Ogura, T.; Fukuzumi, S. Formation of a Ruthenium(IV)-Oxo Complex by Electron-Transfer Oxidation of a Coordinatively Saturated Ruthenium(II) Complex and Detection of Oxygen-Rebound Intermediates in C–H Bond Oxygenation. J. Am. Chem. Soc. 2011, 133 (30), 11692–11700. https://doi.org/10.1021/ja2037645.",E0 value is in MeCN vs SCE,Ru,IV,4,6,C4,1,1.771,805,,,0.7,3,564.64,,25,0.59242405,MeCN,0,,0,,105,,,,49,,,,,,,,,,,,,,,,0.032,1,,,12,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,2,-1,2,3,,58.1,52.3,55.6,67.4,57.2,5.638871784,,52.20197207,88.50369433,1.485931595,1.150296151,,8.466285226,8.582281296,860.984873,643.214509,1.737537823,1.893563093,0.15602527,24.48676953,13.66633668,-0.133350667,,0.92852,1.04704,-0.67544,-0.2759,0,,1.15093,-0.49906,1.05559,-0.71116,0.38242,0.17032,,-2.594794092,78.80524817,45.73361409,23.38164529,23.38164529,62.26943113,-4.479616128,75.90907924,41.87871058,24.05947064,24.05947064,58.89389491,,-6.090661789,85.88558132,42.7130792,30.522959,30.522959,64.29933026,-7.790151866,83.01911085,39.13691313,31.02471379,31.02471379,61.07801199,,-6.027915139,78.63462152,35.08336208,30.79074043,30.79074043,56.8589918,-7.23298102,75.15149879,33.72027829,29.29187289,29.29187289,54.43588854,,1.204018175,68.48610323,39.92787939,20.19066426,20.19066426,54.20699131,-0.203377275,66.0636008,38.53028763,19.46605241,19.46605241,52.29694421,,4.881000462,,,
[FeIV(O)(tpfpp)],12,0,1,,"Jeong, Y. J.; Kang, Y.; Han, A.-R.; Lee, Y.-M.; Kotani, H.; Fukuzumi, S.; Nam, W. Hydrogen Atom Abstraction and Hydride Transfer Reactions by Iron(IV)–Oxo Porphyrins. Angewandte Chemie International Edition 2008, 47 (38), 7321–7324. https://doi.org/10.1002/anie.200802346.",Solvent is for in situ oxo prep; does not detail how that changes with substrate,Fe,IV,4,5,C4,1,,,,,,0,1044.39,,15,0.57255405,Wet 9:1 MeCN:DCM,0,,0,,13,1,,,20,,,,,,,,9,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,14,1,,,,,2.3,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.153602721,,3,4,1,4,3,,52.4,52.6,52.4,52.2,52.3,0.147901995,,65.32238935,91.63330219,2.157224813,2.143836642,,20.99362481,19.45473456,946.292045,543.420624,1.600687064,1.868985216,0.268298152,87.46540453,28.84417782,0.045221858,,0.69489,1.36211,-0.32151,1.26612,0,,1.19565,-0.56555,1.28882,-0.9305,0.35765,-0.0073,,-3.821424219,53.50932942,63.61997501,-7.148226432,7.148226432,58.56465222,-8.023905112,50.10617577,57.29535263,-5.082748041,5.082748041,53.7007642,,-7.317291915,60.58966258,60.59944012,-0.006912722,0.006912722,60.59455135,-11.34160772,57.21670873,54.54268754,1.89053298,1.89053298,55.87969814,,-7.254545266,53.33870278,52.969723,0.260868704,0.260868704,53.15421289,-10.79132949,49.35755795,49.11576775,0.17094567,0.17094567,49.23666285,,-0.022611952,43.19018449,57.81424031,-10.33920747,10.33920747,50.5022124,-3.752761253,40.26154324,53.93328167,-9.665919068,9.665919068,47.09741245,,5.821929383,6.655471033,5.374671278,6.476435789
[MnVII(O)4]-,13,1,1,,"Gardner, K. A.; Kuehnert, L. L.; Mayer, J. M. Hydrogen Atom Abstraction by Permanganate:  Oxidations of Arylalkanes in Organic Solvents. Inorg. Chem. 1997, 36 (10), 2069–2078. https://doi.org/10.1021/ic961297y.","Tight ion pairing with nBu4N; unclear if that makes any difference. Theromdynamics are aqueous. Multiple temps, but no extra trials at each so using only main text reported value.",Mn,VII,0,4,C3,4,1.629,,80,7.4,0.564,-1,118.94,,25,0.59242405,Toluene,0,,0,,0.12,4,13.8,-15,3,,0.0000033,2,20.8,-17,,,,,,0.0027,1,16.5,-16,,,,,,,,0.00000014,3,21,-16,,,,,,,,,,,,,,,,0.56,2,11.7,-18,,,,,,,,,0.000065,2,17.1,-19,,,,,,,,,,,,,,,,,,,,,,-0.672641431,,1,2,1,2,1,,35.2,36.2,36.2,34.1,34.1,1.05,,101.2539696,101.3038235,0,0,,14.67299535,12.98890114,970.379996,674.221162,1.586488826,1.770822278,0.184333452,43.41527435,20.95866611,0.02457756,,0,0,-0.01753,0.79671,0,,1.46224,-0.61392,1.46407,-0.78298,0.3786,0.20954,,3.525227097,58.72685038,54.37029603,3.080083922,3.080083922,56.54857321,-0.434376615,55.50440167,49.63910274,4.146766343,4.146766343,52.57175221,,0.0293594,65.80718353,51.34976114,10.22139763,10.22139763,58.57847234,-3.744912352,62.61443328,46.89730529,11.11200949,11.11200949,54.75586928,,0.092106049,58.55622373,43.72004402,10.48917906,10.48917906,51.13813387,-3.187741507,54.74682122,41.48067045,9.379168593,9.379168593,48.11374583,,7.324039363,48.40770544,48.56456133,-0.110897113,0.110897113,48.48613338,3.841862239,45.65892323,46.29067979,-0.446651888,0.446651888,45.97480151,,9.467749521,,8.551321526,
[MnV(O)2(tf4tmap)]3+,14,1,1,,"Arunkumar, C.; Lee, Y.-M.; Lee, J. Y.; Fukuzumi, S.; Nam, W. Hydrogen-Atom Abstraction Reactions by Manganese(V)– and Manganese(IV)–Oxo Porphyrin Complexes in Aqueous Solution. Chemistry – A European Journal 2009, 15 (43), 11482–11489. https://doi.org/10.1002/chem.200901362.",,Mn,V,2,6,C4,2,,,,,,3,1219.93,,15,0.57255405,H2O:MeCN 2:1 borate-buffered pH 10.5,0.353,0.686249,0.242245897,,240,1,,,17,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,570,1,,,19,,28,1,,,,,,,,,,,,,,,,,,,28000,1,,,,,,,,,,-0.247077367,,1,4,3,2,1,,55.3,55.7,54.9,54.8,55.7,0.426468053,,63.28140018,84.79698955,2.364374393,2.364374393,,29.31154926,22.13098966,881.801849,464.356656,1.627144035,1.959950894,0.332806859,116.8630221,32.40697192,0.02271673,,0,0,0.0247,2.5845,24.48202303,,1.21193,-0.66162,1.38898,-1.00454,0.32664,-0.01628,,-9.038246818,36.67107769,66.17639095,-20.86025648,20.86025648,51.42373432,-13.72642213,34.475187,59.45721575,-17.66229432,17.66229432,46.96620137,,-12.53411451,43.75141084,63.15585606,-13.71894277,13.71894277,53.45363345,-17.04412473,41.58571996,56.70455066,-10.6890133,10.6890133,49.14513531,,-12.47136787,36.50045104,55.52613894,-13.45116134,13.45116134,46.01329499,-16.49384651,33.72656918,51.27763086,-12.40860061,12.40860061,42.50210002,,-5.239434552,26.35193275,60.37065625,-24.05123751,24.05123751,43.3612945,-9.455278267,24.63055447,56.09514478,-22.24546535,22.24546535,40.36284963,,4.531019068,,3.630760878,5.425180296
[MnIV(O)(OH)(tf4tmap)]3+,15,1,1,,"Arunkumar, C.; Lee, Y.-M.; Lee, J. Y.; Fukuzumi, S.; Nam, W. Hydrogen-Atom Abstraction Reactions by Manganese(V)– and Manganese(IV)–Oxo Porphyrin Complexes in Aqueous Solution. Chemistry – A European Journal 2009, 15 (43), 11482–11489. https://doi.org/10.1002/chem.200901362.",Computations suggest the hydroxde has a low-lying quintet,Mn,IV,3,6,C4,1,,,,,,3,1220.94,,15,0.57255405,H2O:MeCN 2:1 borate-buffered pH 10.5,0.353,0.852906,0.301075818,,4.9,1,,,7.5,,,,,,,,1.3,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3.8,1,,,14,,,,,,,,,,,,,,,,35,1,,,,,330,1,,,,,,,,,,-0.351975519,,4,5,1,5,4,,53.1,53.4,52.8,53.1,52.9,0.229128785,,64.76252871,88.8778853,2.239391056,2.228712966,,14.68861816,13.42760105,808.717299,563.765085,1.690137939,1.875092101,0.184954163,30.35793683,14.75282322,0.19289832,,0.54631,2.59042,-0.53569,1.18769,0,,1.3909,-0.84968,1.46928,-0.93117,0.34114,0.25965,,-4.595577168,21.31210199,65.66743652,-31.35922151,31.35922151,43.48976925,-9.197001213,19.9676904,60.81903563,-28.88190108,28.88190108,40.39336301,,-8.091444864,28.39243514,62.64690162,-24.2179078,24.2179078,45.51966838,-12.51470382,27.07822336,58.06637054,-21.90862005,21.90862005,42.57229695,,-8.028698215,21.14147534,55.0171845,-23.95012637,23.95012637,38.07932992,-11.9644256,19.21907258,52.63945074,-23.62820736,23.62820736,35.92926166,,-0.796764901,10.99295705,59.86170181,-34.55020254,34.55020254,35.42732943,-4.925857354,10.12305787,57.45696466,-33.4650721,33.4650721,33.79001127,,6.362102337,7.754387931,6.102663849,
[CrIV(O)(TMC)(Cl)]+,16,0,1,,"Cho, K.-B.; Kang, H.; Woo, J.; Park, Y. J.; Seo, M. S.; Cho, J.; Nam, W. Mechanistic Insights into the C–H Bond Activation of Hydrocarbons by Chromium(IV) Oxo and Chromium(III) Superoxo Complexes. Inorg. Chem. 2014, 53 (1), 645–652. https://doi.org/10.1021/ic402831f.",,Cr,IV,2,6,C4,1,1.698,874,,,,1,359.89,,-10,0.52287905,MeCN,0,,0,,0.21,1,,,60,,,,,,,,0.096,1, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.86,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,4,1,4,3,,75,72.8,77.3,73,76.8,2.083716631,,44.34415982,59.92101976,1.744391666,1.738490549,,12.92635943,17.43488797,856.02115,562.765461,1.627942047,1.87738828,0.249446233,61.86905145,26.73987287,0.006017632,,-0.13283,2.28429,0.1645,0.84,0,,1.21898,-0.61415,1.22245,-0.86432,0.33612,0.08595,,-7.485251606,56.88958036,61.53737605,-3.285991557,3.285991557,59.21347821,-9.968392183,53.56905825,55.67120969,-1.486221065,1.486221065,54.62013397,,-10.9811193,63.96991351,58.51684116,3.855322153,3.855322153,61.24337734,-13.30414072,60.68064506,52.89080792,5.507414859,5.507414859,56.78572649,,-10.91837265,56.71895371,50.88712404,4.123103579,4.123103579,53.80303887,-12.77104027,52.8420215,47.44019497,3.819091353,3.819091353,50.14110823,,-3.686439339,46.57043542,55.73164135,-6.476972591,6.476972591,51.15103839,-5.709814909,43.72679592,52.27643919,-6.044597794,6.044597794,48.00161755,,7.691314771,8.575654227,6.586038878,
[RuVI(O)2(TMC)]2+,17,0,1,,"Dhuri, S. N.; Lee, Y.-M.; Seo, M. S.; Cho, J.; Narulkar, D. D.; Fukuzumi, S.; Nam, W. Mechanistic Insights into the Reactions of Hydride Transfer versus Hydrogen Atom Transfer by a Trans-Dioxoruthenium(VI) Complex. Dalton Trans. 2015, 44 (16), 7634–7642. https://doi.org/10.1039/C5DT00809C.",Thermodynamic measurements done in water. pKa is an upper bound,Ru,VI,2,6,C4,2,1.712,,74.3,1,0.56,2,389.51,,35,0.61229405,MeCN,0,,0,,0.036,1,,,,,,,,,,,0.015,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.057,,,,26,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,1,2,1,2,1,,73.1,71.6,73.5,71.1,76.3,2.040067401,,43.80553459,74.02532063,1.753107126,1.730967428,,14.61103675,13.88322397,930.462826,635.586172,1.692541192,1.885846542,0.19330535,43.89715436,20.48269954,-0.032085742,,0,0,0.00881,0.56876,0,,1.47318,-0.52249,1.35475,-0.74965,0.387,0.15984,,7.195704198,86.84142832,38.44350852,34.2173293,34.2173293,62.64246842,3.932034413,82.78125725,34.12697824,34.39857526,34.39857526,58.45411774,,3.699836501,93.92176148,35.42297362,41.35864301,41.35864301,64.67236755,0.628627209,89.89074895,31.39590132,41.35585727,41.35585727,60.64332513,,3.762583151,86.67080167,27.7932565,41.62642444,41.62642444,57.23202909,1.192704781,82.01453122,25.99001313,39.60933429,39.60933429,54.00227218,,10.99451646,76.52228338,32.63777381,31.02634827,31.02634827,54.5800286,8.213402409,72.93499041,30.79252063,29.79472613,29.79472613,51.86375552,,10.43887678,11.54200856,9.726277802,
[FeIV(O)(N4Py)]2+,18,1,1,,"Wang, D.; Ray, K.; J. Collins, M.; R. Farquhar, E.; R. Frisch, J.; Gómez, L.; A. Jackson, T.; Kerscher, M.; Waleska, A.; Comba, P.; Costas, M.; Que, L. Nonheme Oxoiron( Iv ) Complexes of Pentadentate N5 Ligands : Spectroscopy , Electrochemistry, and Oxidative Reactivity. Chemical Science 2013, 4 (1), 282–291. https://doi.org/10.1039/C2SC21318D.",E0 measured with spectropotentiometry in 0.1 M H2O/MeCN. Has DHA KIE of 20 but if I remember correctly that's under different conditions,Fe,IV,4,6,C4,1,1.639,841,78,,0.9,2,439.31,,25,0.59242405,MeCN,0,,0,,18,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,60.6,66,62.3,42.1,62.1,9.381464438,,55.25573993,63.47240471,1.400957147,1.320042665,,34.74385801,28.40337415,912.736272,670.305328,1.618784899,1.799685172,0.180900272,36.99300636,19.95144479,0.931935314,,0.81351,1.26959,-0.43853,2.78017,75.47219544,,1.16095,-0.57646,1.5812,-0.88949,0.39345,0.08042,,1.545049493,68.96042338,46.42115387,15.93526355,15.93526355,57.69078862,-5.782563891,65.02198789,38.04265981,19.07438496,19.07438496,51.53232385,,-1.950818204,76.04075654,43.40061897,23.07657726,23.07657726,59.72068776,-9.093099628,72.13201949,35.30086235,26.0396281,26.0396281,53.71644092,,-1.888071555,68.78979673,35.77090185,23.34435868,23.34435868,52.28034929,-8.535928782,64.26440743,29.88422751,24.30678721,24.30678721,47.07431747,,5.343861759,58.64127844,40.61541916,12.74428251,12.74428251,49.6283488,-1.506325037,55.17650945,34.69423685,14.48096672,14.48096672,44.93537315,,5.985114582,,,
[FeIV(O)(BnTPEN)]2+,19,1,1,,"Wang, D.; Ray, K.; J. Collins, M.; R. Farquhar, E.; R. Frisch, J.; Gómez, L.; A. Jackson, T.; Kerscher, M.; Waleska, A.; Comba, P.; Costas, M.; Que, L. Nonheme Oxoiron( Iv ) Complexes of Pentadentate N5 Ligands : Spectroscopy , Electrochemistry, and Oxidative Reactivity. Chemical Science 2013, 4 (1), 282–291. https://doi.org/10.1039/C2SC21318D.",E0 measured with spectropotentiometry in 0.1 M H2O/MeCN,Fe,IV,4,6,C4,1,1.67,835,,,1.07,2,495.41,,25,0.59242405,MeCN,0,,0,,100,,,,16,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,69,67.9,56.8,63.5,87.7,11.51072869,,22.44072704,85.70847608,5.169345602,2.748693229,,24.3704117,24.60682192,915.541588,655.785047,1.619096918,1.806507243,0.187410325,39.94788083,20.49559883,0.888674481,,0.81251,1.27908,-0.42369,2.77921,18.02221422,,1.13536,-0.5707,1.56265,-0.87416,0.38798,0.08452,,-1.189580139,66.7324142,43.04125024,16.74965292,16.74965292,54.88683222,-7.423081835,64.11818612,34.9860898,20.5963921,20.5963921,49.55213796,,-4.685447836,73.81274736,40.02071535,23.89096663,23.89096663,56.91673135,-10.73361757,71.22821773,32.24429234,27.56163525,27.56163525,51.73625503,,-4.622701186,66.56178755,32.39099823,24.15874805,24.15874805,49.47639289,-10.17644673,63.36060567,26.8276575,25.82879435,25.82879435,45.09413158,,2.609232128,56.41326926,37.23551554,13.55867188,13.55867188,46.8243924,-3.146842981,54.27270768,31.63766684,16.00297387,16.00297387,42.95518726,,4.939457492,,,
[FeIV(O)(Me2TACN-Py2)]2+,20,0,1,,"Wang, D.; Ray, K.; J. Collins, M.; R. Farquhar, E.; R. Frisch, J.; Gómez, L.; A. Jackson, T.; Kerscher, M.; Waleska, A.; Comba, P.; Costas, M.; Que, L. Nonheme Oxoiron( Iv ) Complexes of Pentadentate N5 Ligands : Spectroscopy , Electrochemistry, and Oxidative Reactivity. Chemical Science 2013, 4 (1), 282–291. https://doi.org/10.1039/C2SC21318D.",E0 measured with spectropotentiometry in 0.1 M H2O/MeCN,Fe,IV,4,6,C4,1,1.63,839,,,1.83,2,397.31,,25,0.59242405,MeCN,0,,0,,7.4,,,,31,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,63.8,55.8,66.3,67.8,65.5,4.720434302,,61.48422139,65.92261094,1.256750098,1.256750098,,23.61520353,28.50395761,914.530091,680.474884,1.62327211,1.786601896,0.163329786,30.27452591,16.76121712,0.886712399,,0.79502,1.30695,-0.42016,2.71371,73.57915201,,1.13083,-0.60975,1.54174,-0.88709,0.39472,0.11738,,1.38897176,67.54787727,46.58849574,14.81828274,14.81828274,57.06818651,-6.340002735,63.72112424,37.33526702,18.65480106,18.65480106,50.52819563,,-2.106895937,74.62821042,43.56796085,21.95959645,21.95959645,59.09808564,-9.650538473,70.83115585,34.59346956,25.6200442,25.6200442,52.7123127,,-2.044149288,67.37725062,35.93824373,22.22737787,22.22737787,51.65774717,-9.093367627,62.96354379,29.17683472,23.88720331,23.88720331,46.07018925,,5.187784026,57.22873233,40.78276104,11.6273017,11.6273017,49.00574668,-2.063763882,53.8756458,33.98684406,14.06138283,14.06138283,43.93124493,,6.538633349,,,
[FeIV(O)(BP1)]2+,21,1,1,,"Wang, D.; Ray, K.; J. Collins, M.; R. Farquhar, E.; R. Frisch, J.; Gómez, L.; A. Jackson, T.; Kerscher, M.; Waleska, A.; Comba, P.; Costas, M.; Que, L. Nonheme Oxoiron( Iv ) Complexes of Pentadentate N5 Ligands : Spectroscopy , Electrochemistry, and Oxidative Reactivity. Chemical Science 2013, 4 (1), 282–291. https://doi.org/10.1039/C2SC21318D.","E0 estimated using a correaltion with oxos 021, 022, 023, 025",Fe,IV,4,6,C4,1,1.64,840,,,0.98,2,587.42,,25,0.59242405,MeCN,0,,0,,1.1,,,,13,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,65.6,67.5,67.5,63.4,63.8,1.95512148,,48.52308099,57.51509441,1.572580023,1.572580023,,26.16034816,28.72842069,913.710215,677.942527,1.616194752,1.788997628,0.172802876,33.82746556,18.6225117,0.890068251,,0.82098,1.27073,-0.43202,2.76771,19.59192845,,1.13377,-0.56211,1.56152,-0.87305,0.39733,0.08639,,0.435546302,74.0118829,43.48911838,21.57959451,21.57959451,58.75050064,-6.205640068,69.91927816,35.61928955,24.25009194,24.25009194,52.76928385,,-3.060321395,81.09221605,40.46858349,28.72090822,28.72090822,60.78039977,-9.516175805,77.02930976,32.8774921,31.21533509,31.21533509,54.95340093,,-2.997574746,73.84125625,32.83886636,28.98868965,28.98868965,53.34006131,-8.95900496,69.1616977,27.46085726,29.48249419,29.48249419,48.31127748,,4.234358568,63.69273796,37.68338367,18.38861348,18.38861348,50.68806082,-1.929401214,60.07379971,32.2708666,19.65667371,19.65667371,46.17233316,,7.573276123,,,
[FeIV(O)(BP2)]2+,22,1,1,,"Wang, D.; Ray, K.; J. Collins, M.; R. Farquhar, E.; R. Frisch, J.; Gómez, L.; A. Jackson, T.; Kerscher, M.; Waleska, A.; Comba, P.; Costas, M.; Que, L. Nonheme Oxoiron( Iv ) Complexes of Pentadentate N5 Ligands : Spectroscopy , Electrochemistry, and Oxidative Reactivity. Chemical Science 2013, 4 (1), 282–291. https://doi.org/10.1039/C2SC21318D.",E0 measured with spectropotentiometry in 0.1 M H2O/MeCN,Fe,IV,4,6,C4,1,1.62,825,,,1.23,2,587.42,,25,0.59242405,MeCN,0,,0,,40,,,,12,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,3,6,3,6,3,,64.5,66.9,64.4,63.1,63.7,1.446331566,,47.99108905,70.46830327,1.580158811,1.509954595,,24.11360749,31.90671155,910.728385,652.281584,1.616409726,1.809494424,0.193084698,41.95889334,21.52367939,0.864345319,,0.83004,1.2622,-0.4268,2.76496,19.8438925,,1.12496,-0.54245,1.54267,-0.87036,0.38859,0.06068,,-3.227706709,71.45627735,39.97324671,22.25850267,22.25850267,55.71476203,-9.637658141,68.12823579,31.70862442,25.74866524,25.74866524,49.9184301,,-6.723574405,78.53661051,36.95271182,29.39981638,29.39981638,57.74466116,-12.94819388,75.23826739,28.96682696,32.71390838,32.71390838,52.10254718,,-6.660827756,71.28565071,29.32299469,29.6675978,29.6675978,50.3043227,-12.39102303,67.37065533,23.55019213,30.98106749,30.98106749,45.46042373,,0.571105558,61.13713242,34.167512,19.06752163,19.06752163,47.65232221,-5.361419288,58.28275734,28.36020147,21.15524701,21.15524701,43.32147941,,5.444359259,,,
[RuIV(O)(bpy)2(py)]2+,23,0,1,,"Bryant, J. R.; Mayer, J. M. Oxidation of C−H Bonds by [(Bpy)2(Py)RuIVO]2+ Occurs by Hydrogen Atom Abstraction. J. Am. Chem. Soc. 2003, 125 (34), 10351–10361. https://doi.org/10.1021/ja035276w.",KIE unreliable as residual proteo substrate is competative. pKa and E0 are in water and represend upper / lower bounds,Ru,IV,4,6,C4,1,,792,84.8,0,1.6,2,508.55,,23,0.58845005,MeCN,0,,0,,125,1,,,35,,0.022,,,,,,,,,,,,,,0.033,,,,,,0.0064,,,,,,,,,,,,,,,,,,,577,,,,,,21.9,,,,,,,,,,,,,,5.70E+03,1,5.3,-23,12,,7.00E+04,1,3.9,-23,,10.8,,,0.92,1,,-0.536995082,,3,2,-1,2,3,,58.8,57.9,52.5,57.2,67.6,5.4886246,,46.19549823,88.45552138,1.727347634,1.208884184,,8.856292909,8.570543485,846.362653,619.889933,1.745826338,1.908656795,0.162830457,25.77121137,13.82455044,-0.130197803,,0.92422,1.03523,-0.68359,-0.27392,0,,1.16695,-0.52327,1.07745,-0.73723,0.37803,0.16407,,-3.807730318,71.80953382,47.53850984,17.15961395,17.15961395,59.67402183,-5.484259167,68.47176664,43.44478422,17.69407657,17.69407657,55.95827543,,-7.303598015,78.88986697,44.51797495,24.30092766,24.30092766,61.70392096,-8.796225392,75.58190173,40.70082467,24.66092148,24.66092148,58.1413632,,-7.240851366,71.63890717,36.88825782,24.56870909,24.56870909,54.2635825,-8.240434152,67.71599348,35.28209588,22.9307656,22.9307656,51.49904468,,-0.008918052,61.49038888,41.73277513,13.96863292,13.96863292,51.61158201,-1.209042144,58.62645276,40.09360612,13.10272258,13.10272258,49.36002944,,4.770889583,,3.455875053,5.441334128
[MnIV(O)2(Me2EBC)],24,1,1,,"Yin, G.; Danby, A. M.; Kitko, D.; Carter, J. D.; Scheper, W. M.; Busch, D. H. Oxidative Reactivity Difference among the Metal Oxo and Metal Hydroxo Moieties: PH Dependent Hydrogen Abstraction by a Manganese(IV) Complex Having Two Hydroxide Ligands. J. Am. Chem. Soc. 2008, 130 (48), 16245–16253. https://doi.org/10.1021/ja804305x.",Aqueous pKa. Kinetics at pH 13.4. Kinetic clouded by increased decomposition at higher pH.,Mn,IV,3,6,pC4,2,,,,10,,0,341.36,,15,0.57255405,"4:1 Acetone:Water, pH 13.4",0.353,0.671858,0.237165874,,0.01496,,12.1,-30.3,3.78,,,,,,,,0.0159,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.048,,,,,,0.00912,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.094586985,,4,5,1,5,4,,62.5,69.9,75,50.9,54.2,10.17914535,,46.64354861,106.1492829,1.723167763,1.376516282,,22.79831981,26.1870173,844.794367,491.115593,1.661262987,1.915586632,0.254323646,62.63629574,21.16856867,0.208073295,,0.16209,2.63449,-0.1196,1.02705,0,,1.28721,-0.92531,1.29611,-0.98968,0.32703,0.26266,,0.785048872,7.192045957,93.74663931,-61.1940975,61.1940975,50.46934263,-3.341913052,7.619254517,85.78937482,-55.26627506,55.26627506,46.70431467,,-2.710818825,14.27237911,90.72610441,-54.05278379,54.05278379,52.49924176,-6.659615657,14.72978748,83.03670973,-48.29299403,48.29299403,48.88324861,,-2.648072175,7.021419309,83.09638729,-53.78500236,53.78500236,45.0589033,-6.109337435,6.870636695,77.60978994,-50.01258134,50.01258134,42.24021332,,4.583861139,-3.127098981,87.9409046,-64.38507853,64.38507853,42.40690281,0.929230807,-2.225378013,82.42730386,-59.84944608,59.84944608,40.10096292,,10.32084426,10.79916528,9.250380354,10.25350895
[MnIV(O)(N4Py)]2+,25,0,1,,"F. Leto, D.; Ingram, R.; W. Day, V.; A. Jackson, T. Spectroscopic Properties and Reactivity of a Mononuclear Oxomanganese( Iv ) Complex. Chemical Communications 2013, 49 (47), 5378–5380. https://doi.org/10.1039/C3CC00244F.",,Mn,IV,3,6,C4,1,1.69,,,,,2,438.4,,25,0.59242405,20:1 TFE:DCM,0.567,0.597279,0.338657193,,3.6,1,,,11.2,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4,5,1,5,4,,59.1,64.1,60.8,51.2,60.4,4.795505708,,57.02131816,65.70012196,1.346009337,1.268998379,,22.92137097,21.532437,905.202504,655.719518,1.646492942,1.789144418,0.142651476,22.62531314,11.87242206,0.625324036,,0.58873,2.45714,-0.51172,1.31917,0,,1.2969,-0.71547,1.42242,-0.8295,0.38122,0.26719,,-2.991889188,55.09818145,43.72399006,8.04155331,8.04155331,49.41108575,-8.097133462,51.49461124,36.56432609,10.5557116,10.5557116,44.02946866,,-6.487756885,62.1785146,40.70345517,15.18286702,15.18286702,51.44098488,-11.4076692,58.60464284,33.82252864,17.52095474,17.52095474,46.21358574,,-6.425010236,54.9275548,33.07373804,15.45064845,15.45064845,44.00064642,-10.85049835,50.73703078,28.4058938,15.78811385,15.78811385,39.57146229,,0.806923078,44.77903651,37.91825536,4.850572275,4.850572275,41.34864593,-3.820894608,41.64913279,33.21590314,5.962293366,5.962293366,37.43251796,,6.939120791,,,
[MnIV(O)(N4Py)]2+,25,0,0,,"F. Leto, D.; Ingram, R.; W. Day, V.; A. Jackson, T. Spectroscopic Properties and Reactivity of a Mononuclear Oxomanganese( Iv ) Complex. Chemical Communications 2013, 49 (47), 5378–5380. https://doi.org/10.1039/C3CC00244F.",,Mn,IV,3,6,C4,1,1.69,,,,,2,438.4,,25,0.59242405,1:1 TFE:DCM,0.567,0.597279,0.338657193,,2.61,1,9,-35,8.7,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,4,5,1,5,4,,59.1,64.1,60.8,51.2,60.4,4.795505708,,57.02131816,65.70012196,1.346009337,1.268998379,,22.92137097,21.532437,905.202504,655.719518,1.646492942,1.789144418,0.142651476,22.62531314,11.87242206,0.625324036,,0.58873,2.45714,-0.51172,1.31917,0,,1.2969,-0.71547,1.42242,-0.8295,0.38122,0.26719,,-2.991889188,55.09818145,43.72399006,8.04155331,8.04155331,49.41108575,-8.097133462,51.49461124,36.56432609,10.5557116,10.5557116,44.02946866,,-6.487756885,62.1785146,40.70345517,15.18286702,15.18286702,51.44098488,-11.4076692,58.60464284,33.82252864,17.52095474,17.52095474,46.21358574,,-6.425010236,54.9275548,33.07373804,15.45064845,15.45064845,44.00064642,-10.85049835,50.73703078,28.4058938,15.78811385,15.78811385,39.57146229,,0.806923078,44.77903651,37.91825536,4.850572275,4.850572275,41.34864593,-3.820894608,41.64913279,33.21590314,5.962293366,5.962293366,37.43251796,,7.129634664,,,
[CoIV(O)(13-TMC)]2+,26,0,1,,"Wang, B.; Lee, Y.-M.; Tcho, W.-Y.; Tussupbayev, S.; Kim, S.-T.; Kim, Y.; Seo, M. S.; Cho, K.-B.; Dede, Y.; Keegan, B. C.; Ogura, T.; Kim, S. H.; Ohta, T.; Baik, M.-H.; Ray, K.; Shearer, J.; Nam, W. Synthesis and Reactivity of a Mononuclear Non-Haem Cobalt(IV)-Oxo Complex. Nature Communications 2017, 8, 14839. https://doi.org/10.1038/ncomms14839.",1.02 equiv HOTf present; flies with OTf on mass spec,Co,IV,5,5,C4,1,1.72,770,,,,2,317.34,,-40,0.46326905,Acetone,0,,0,,0.083,1,,,,,,,,,,,0.037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.15,,,,7.9,,0.0064,,,,,,,,,,,,,,0.5,,,,,,,,,,,,,,,,,-0.20167403,,4,5,1,5,4,,63.3,63.8,63.5,64.5,61.2,1.23794184,,55.72866052,94.88931722,1.41657445,1.346579246,,10.11924516,11.59397036,774.47605,707.632235,1.660076852,1.744030138,0.083953286,5.736433371,4.788959738,0.410983496,,1.23751,1.77563,-0.74593,1.02036,0,,1.14029,-0.58062,1.3167,-0.79924,0.40312,0.1845,,-10.96204794,74.06069497,16.7165201,40.54233163,40.54233163,45.38860754,-15.01753893,68.95876716,11.49958854,40.62363928,40.62363928,40.22917785,,-14.45791564,81.14102812,13.69598521,47.68364534,47.68364534,47.41850667,-18.37506862,76.07112625,8.685082814,47.64193271,47.64193271,42.37810453,,-14.39516899,73.89006832,6.066268085,47.95142677,47.95142677,39.9781682,-17.86248468,68.2560215,3.209811745,45.98767029,45.98767029,35.73291662,,-7.163235678,63.74155003,10.9107854,37.3513506,37.3513506,37.32616771,-10.77365301,59.11983669,8.068334613,36.09341197,36.09341197,33.59408565,,7.302971311,8.084496427,6.702884835,8.20543098
[FeIV(O)(13-TMC)]2+,27,0,1,,"Hong, S.; So, H.; Yoon, H.; Cho, K.-B.; Lee, Y.-M.; Fukuzumi, S.; Nam, W. Reactivity Comparison of High-Valent Iron( Iv )-Oxo Complexes Bearing N -Tetramethylated Cyclam Ligands with Different Ring Size. Dalton Transactions 2013, 42 (22), 7842–7845. https://doi.org/10.1039/C3DT50750E.",E0 vs. SCE in MeCN,Fe,IV,4,5,C4,1,,833,,,0.54,2,314.26,,-40,0.46326905,MeCN,0,,0,,4.7,1,,,,,,,,,,,5.4,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,540,1,,,,,,,,,,,,,,,,-0.509169271,,3,6,3,6,3,,66.7,68.1,66.2,67.4,65.2,1.112148821,,52.39987373,92.18093217,1.566136488,1.490129904,,20.90530712,25.07821898,992.404238,702.715511,1.58272624,1.777302851,0.194576611,50.59516975,25.36827381,0.567071103,,0.69072,1.37489,-0.28038,2.61234,17.68758985,,1.11679,-0.51336,1.49703,-0.86795,0.39791,0.04332,,-13.84621875,83.43213612,24.11382797,41.93804386,41.93804386,53.77298205,-18.97466084,78.337254,17.60434426,42.93816718,42.93816718,47.97079913,,-17.34208645,90.51246927,21.09329308,49.07935757,49.07935757,55.80288118,-22.33219053,85.44961309,14.78983853,49.95646061,49.95646061,50.11972581,,-17.2793398,83.26150947,13.46357596,49.347139,49.347139,48.36254271,-21.81960658,77.63450834,9.314567461,48.3021982,48.3021982,43.4745379,,-10.04740649,73.11299118,18.30809327,38.74706283,38.74706283,45.71054222,-14.73077492,68.49832353,14.17309033,38.40793987,38.40793987,41.33570693,,5.435459111,5.777288937,4.487467916,
[RuVI(O)2(L)]2+,28,0,1,,"Lam, W. W. Y.; Yiu, S.-M.; Yiu, D. T. Y.; Lau, T.-C.; Yip, W.-P.; Che, C.-M. Kinetics and Mechanism of the Oxidation of Alkylaromatic Compounds by a Trans-Dioxoruthenium(VI) Complex. Inorg. Chem. 2003, 42 (24), 8011–8018. https://doi.org/10.1021/ic034782j.","Most kinetic studies done under air. Rate constants of DHA and Tol unaffected by 1% H2O, 1mM pyridiene, and 2 mM TBAPF6. Only recorded kinetics at room temperature and for substrates I already have columns for. Thermodynamic values based on variable-pH aqueous electrochemical potentials vs. SCE.",Ru,VI,2,6,pC4,2,,865,,,0.7,2,473.53,,25,0.59242405,MeCN,0,,0,,7.45,4,9,-24,,,0.00182,2,25.7,15,,,,,,0.062,1,16.7,-8,,0.00538,1,24.7,14,,,0.000037,3,34,36,14.3,,,,,,,,,,,,,,,49.7,2,5.7,-32,,,1.58,2,13.8,-11,,,0.0103,2,18,-7,,,,,,,,,,,,,,,,,,,,,,-0.597623675,,1,2,1,2,1,,63.7,64.9,60.9,63.7,65.2,1.697608612,,52.20746283,86.43515385,1.558710235,1.541870117,,13.85724409,13.33931549,956.896159,665.625207,1.683179223,1.871623803,0.18844458,44.1212178,21.3489927,-0.032970735,,0,0,-0.00387,0.55301,0,,1.50575,-0.47637,1.39471,-0.72103,0.40031,0.15565,,2.78028465,89.39504809,26.51007967,44.45967267,44.45967267,57.95256388,0.108349263,85.54925347,22.0745974,44.87658184,44.87658184,53.81192543,,-0.715583047,96.47538125,23.48954478,51.60098638,51.60098638,59.98246301,-3.202186475,92.65928508,19.33279994,51.84182499,51.84182499,55.99604251,,-0.652836397,89.22442145,15.85982765,51.86876781,51.86876781,52.54212455,-2.645015629,84.79167302,13.9161651,50.10898409,50.10898409,49.35391906,,6.579096916,79.07590316,20.70434497,41.26869164,41.26869164,49.89012406,4.384588116,75.70377503,18.72617444,40.28316361,40.28316361,47.21497474,,6.078206702,,4.946916892,7.049650538
[RuVI(O)2(F20-tpp)],29,0,1,,"Che, C.-M.; Zhang, J.-L.; Zhang, R.; Huang, J.-S.; Lai, T.-S.; Tsui, W.-M.; Zhou, X.-G.; Zhou, Z.-Y.; Zhu, N.; Chang, C. K. Hydrocarbon Oxidation by β-Halogenated Dioxoruthenium(VI) Porphyrin Complexes: Effect of Reduction Potential (RuVI/V) and C-H Bond-Dissociation Energy on Rate Constants. Chemistry – A European Journal 2005, 11 (23), 7040–7053. https://doi.org/10.1002/chem.200500814.","Redox Potentials are reported, but nothing is assigned as Ru(VI/V)",Ru,VI,2,6,C4,2,,823,,,,0,1249.52,,25,0.59242405,DCE 2% w/w Pyrazole,0,,0,,22.5,1,,,,,0.026,1,,,,,,,,,,,,,,0.0166,1,,,,,,,,,,,,,,,,,,,,,,,59,1,,,,,1.32,1,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,-0.427136445,,1,2,1,2,1,,54.9,56.8,51.7,52.8,58,2.638536526,,58.85839183,91.96124885,2.880026295,2.245913124,,15.89165625,14.84572285,896.580972,582.729657,1.699669151,1.914727375,0.215058224,50.44773984,21.31066102,-0.032456554,,0,0,-0.02758,0.50431,0,,1.52968,-0.51379,1.4101,-0.76753,0.38105,0.12731,,-1.038056384,66.24346268,42.70807913,16.63951618,16.63951618,54.47577091,-4.612137617,64.93832042,37.24162145,19.58156617,19.58156617,51.08997093,,-4.533924081,73.32379584,39.68754423,23.78082989,23.78082989,56.50567004,-7.922673355,72.04835202,34.49982399,26.54680932,26.54680932,53.27408801,,-4.471177432,66.07283604,32.05782711,24.04861131,24.04861131,49.06533157,-7.365502509,64.18073996,29.08318915,24.81396842,24.81396842,46.63196456,,2.760755882,55.92431775,36.90234442,13.44853514,13.44853514,46.41333108,-0.335898764,55.09284198,33.89319849,14.98814794,14.98814794,44.49302023,,6.077786558,,5.087595198,7.410426389