| Table 2. Cyclohexanone-Benzaldehyde-Proline (R=Ph) |
| Transition State | B3LYP/TZVP | B3LYP+D3/TZVP |
| Diastereomer | Conformation | ΔΔG (kcal/mol) | population | Visualise | Repository | ΔΔG (kcal/mol) | population | Visualise | Repository |
(S, R)
[anti] | 1 | 0.00 | 99.94% | log | 10042/24848, 10.6084/m9.figshare.754576 | 0.05 | 99.30% | log (NCI) | 10042/24862, 10.6084/m9.figshare.754600 |
| 2 | 0.18 | log | 10042/24847, 10.6084/m9.figshare.754577 | 0.00a (+20.5)c | log (NCI) | 10042/24863, 10.6084/m9.figshare.754601 |
| 3 | 1.68 | log | 10042/24849, 10.6084/m9.figshare.754579 | 2.20 | log (NCI) | 10042/24864, 10.6084/m9.figshare.754602 |
| 4 | 1.64 | log | 10042/24850, 10.6084/m9.figshare.754580 | 1.87 | log (NCI) | 10042/24867, 10.6084/m9.figshare.754604 |
(R, S)
[ent anti] | 1 | 7.51 | 0.00% | log | 10042/24851, 10.6084/m9.figshare.754581 | 7.14 | 0.01% | log (NCI) | 10042/24868, 10.6084/m9.figshare.754603 |
| 2 | 6.15 | log | 10042/24852, 10.6084/m9.figshare.754582 | 5.38 | log (NCI) | 10042/24865, 10.6084/m9.figshare.754605 |
| 3 | 7.78 | log | 10042/24853, 10.6084/m9.figshare.754583 | 7.88 (7.44)b | log (NCI) | 10042/24869, 10.6084/m9.figshare.754606 |
| 4 | 6.52 | log | 10042/24854, 10.6084/m9.figshare.754584 | 5.81 | log (NCI) | 10042/24870, 10.6084/m9.figshare.754607 |
(R, R)
[ent syn] | 1 | 6.96 | 0.01% | log | 10042/24855, 10.6084/m9.figshare.754586 | 7.05 | 0.01% | log (NCI) | 10042/24871, 10.6084/m9.figshare.754608 |
| 2 | 5.43 | log | 10042/24857, 10.6084/m9.figshare.754588 | 5.14 | log (NCI) | 10042/24872, 10.6084/m9.figshare.754609 |
| 3 | 7.72 | log | 10042/24856, 10.6084/m9.figshare.754587 | 7.59 | log (NCI) | 10042/24873, 10.6084/m9.figshare.754610 |
| 4 | 6.31 | log | 10042/24858, 10.6084/m9.figshare.754589 | 5.93 | log (NCI) | 10042/24874, 10.6084/m9.figshare.754611 |
(S, S)
[syn] | 1 | 4.60 | 0.05% | log | 10042/24859, 10.6084/m9.figshare.754593 | 3.04 | 0.68% | log (NCI) | 10042/24875, 10.6084/m9.figshare.754612 |
| 2 | 4.59 | log | 10042/24860, 10.6084/m9.figshare.754594 | 2.97 | log (NCI) | 10042/24877, 10.6084/m9.figshare.754614 |
| 3 | 6.34 | log | 10042/24861, 10.6084/m9.figshare.754596 | 4.78 | log (NCI) | 10042/24876, 10.6084/m9.figshare.754613 |
| 4 | 6.00 | log | 10042/24866, 10.6084/m9.figshare.754598 | 4.27 | log (NCI) | 10042/24878, 10.6084/m9.figshare.754615 |