| Table 6. Proton relay mechanism, R=Ph |
| Transition State | B3LYP+D3/TZVP |
| Diastereomer | Conformation | ΔE (kcal/mol) | ΔΔG (kcal/mol) | population | Jmol | Repository |
(S, R)
[anti] | 1 | 3.79 | 5.15 | 23.03% | log | 10042/25820, 10.6084/m9.figshare.815910 |
| 2 | 4.21 | 3.65 | log | 10042/25821, 10.6084/m9.figshare.815909 |
| 3 | | | | , |
| 4 | 1.55 | 2.58 | log | 10042/25165, 10.6084/m9.figshare.815907 |
| 5 | 0.03 | 0.69 | log | 10042/25155, 10.6084/m9.figshare.813340 |
| 6 | 0.18 | 0.58 | log | 10042/25156, 10.6084/m9.figshare.813341 |
| 7 | 2.88 | 3.43 | log | 10042/25822, 10.6084/m9.figshare.815908 |
| 8 | 3.68 | 3.45 | log | 10042/25823, 10.6084/m9.figshare.815917 |
| 9 | 2.85 | 3.12 | log | 10042/25166, 10.6084/m9.figshare.815911 |
| 10 | 2.43 | 2.80 | log | 10042/25171, 10.6084/m9.figshare.815920 |
| 11 | 2.70 | 3.95 | log | 10042/25167, 10.6084/m9.figshare.815912 |
| 12 | 2.83 | 4.03 | log | 10042/25169, 10.6084/m9.figshare.815918 |
| 13 | 2.15 | 3.96 | log | 10042/25172, 10.6084/m9.figshare.815922 |
(S, S)
[syn] | 1 | 4.78 | 6.26 | 76.97% | log | 10042/25168, 10.6084/m9.figshare.815913 |
| 2 | 3.65 | 3.56 | log | 10042/25170, 10.6084/m9.figshare.815919 |
| 3 | 0.08 | 0.27 | log | 10042/25157, 10.6084/m9.figshare.813342 |
| 4 | 0.00 | 1.06 | log | 10042/25158, 10.6084/m9.figshare.813343 |
| 5 | 0.08 | 0.00 | log | 10042/25159, 10.6084/m9.figshare.813344 |
| 6 | 0.95 | 0.93 | log | 10042/25173, 10.6084/m9.figshare.815923 |
| 7 | 1.49 | 1.33 | log | 10042/25824, 10.6084/m9.figshare.815914 |
| 8 | 2.56 | 2.56 | log | 10042/25825, 10.6084/m9.figshare.815924 |
| 9 | 3.84 | 5.73 | log | 10042/25826, 10.6084/m9.figshare.815915 |
| 10 | 3.00 | 4.90 | log | 10042/25827, 10.6084/m9.figshare.815921 |
| 11 | 1.07 | 2.22 | log | 10042/25828, 10.6084/m9.figshare.815916 |
| 12 | 0.36 | 1.42 | log | 10042/25832, 10.6084/m9.figshare.813345 |
| 13 | 0.44 | 0.98 | log | 10042/25160, 10.6084/m9.figshare.813346 |