| 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 | ??? | -1947.181000 | -1947.166035,
???b NCI isosurface | -1947.171251,
???b NCI isosurface |
-1947.187788 (-4.3)c | -1947.198458 (???)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. cFree energy relative to reactant. dFree energy relative to pre-reactant | |||||||