| FAIR Data Table 1.a Free energies for reactions of 2. | |||||||
|---|---|---|---|---|---|---|---|
| Model | Reactant | TS (R,R)/(S,S) | TS (R,S)/(S,R) | Product | |||
| 2thf/Def2-SVPP | -1712.715051 | -1712.701415, 8.6 | -1712.702568, 7.8 | -1712.715338 (-0.2) | |||
| 2thf/Def2-TZVPP | -1714.720495 | -1714.704028, 10.3 | -1714.704527, 10.0 | -1714.722124 (-1.0) | |||
| 3thf/Def2-SVPP | -1944.895944 | -1944.886099, 6.2 | -1944.891033, 3.1 | -1944.902225 (-3.9) | |||
| 3thf/Def2-TZVPP | -1947.18100 | -1947.166035, 9.4 | -1947.171251, 6.1 | run | |||
| aCalculations at the B3LYP+GD3+BJ/SCRF=dichloromethane level, data repository collection DOI: 10.14469/hpc/9238 for full details of calculation. | |||||||