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FAIR Data Table 1.a Free energies for reactions of 2.
Model Pre-Reactant Reactant TS (R,R)/(S,S) TS (R,S)/(S,R) Product Post-Product
2thf/Def2-SVPP - -1712.715051 -1712.701415, 8.6b -1712.702568, 7.8b -1712.715968 (-0.6)c -
2thf/Def2-TZVPP - -1714.718155 -1714.704028, 10.3b -1714.704527, 10.0b -1714.722871 (-3.0)c -
3thf/Def2-SVPP -1944.906748 -1944.895944 -1944.886099, 13.0b -1944.891033, 9.9b -1944.902225 (-3.9)c -1944.907884 (-0.7)d
3thf/Def2-TZVPP -1947.198126 -1947.181000 -1947.166035, 20.1b
NCI isosurfacee
-1947.171251, 16.9b
NCI isosurfacee
-1947.187788 (-4.3)c -1947.198458 (-0.2)d
aCalculations at the B3LYP+GD3+BJ/SCRF=dichloromethane level, data repository collection DOI: 10.14469/hpc/9238 for full details of calculation. This table has DOI: 10.14469/hpc/9869. Individual energies (Hartree) are linked to the appropriate repository DOI. bFree energy of activation, kcal/mol. Click on hyperlink or thumbnail image to load an interactive 3D model. cFree energy relative to reactant. dFree energy relative to pre-reactant. eClick on hyperlink to load a non-covalent-interactions (NCI) isosurface. Green regions indicate weak (non-covalent) stabilizing interactions.