| Table 5. Passive explicit solvation, R=Ph | ||||||
|---|---|---|---|---|---|---|
| Transition State | B3LYP+D3/TZVP | |||||
| Diastereomer | Conformation | ΔE (kcal/mol) | ΔΔG (kcal/mol) | population | Jmol | Repository |
| (S, R) [anti] | 1 (1) | 99.31% | , | |||
| 1 (2) | 0.37 | 1.08 | log | 10042/25146, 10.6084/m9.figshare.812643 | ||
| 1 (3) | 0.22 | 0.00 | log | 10042/25147, 10.6084/m9.figshare.812644 | ||
| 2 (1) | 0.00 | 2.29 | log | 10042/25148, 10.6084/m9.figshare.812645 | ||
| 2 (2) | 0.72 | 1.55 | log | 10042/25149, 10.6084/m9.figshare.812646 | ||
| 2 (3) | 0.48 | 0.18 | log | 10042/25150, 10.6084/m9.figshare.812647 | ||
| (S, S) [syn] | 1 (1) | 1.53 | 4.62 | 0.69% | log | 10042/25151, 10.6084/m9.figshare.812648 |
| 1 (2) | 1.22 | 3.52 | log | 10042/25818, 10.6084/m9.figshare.812649 | ||
| 1 (3) | 1.65 | 3.74 | log | 10042/25152, 10.6084/m9.figshare.812650 | ||
| 2 (1) | 1.53 | 3.77 | log | 10042/25153, 10.6084/m9.figshare.812651 | ||
| 2 (2) | 1.50 | 3.58 | log | 10042/25154, 10.6084/m9.figshare.812652 | ||
| 2 (3) | 1.87 | 3.15 | log | 10042/25819, 10.6084/m9.figshare.812653 | ||