Table 5.
Optimised BP/TZVP-DISP3 energies in vacuo. Lowest energy conformer of each group in bold.
| BP/TZVP-DISP3 in vacuo | Eabs. [a.u.] | Erel. [a.u.] | Erel. [kcal mol−1] |
| BCDO23lO6l | −4277.4641711793 | 0.0004226810 | 0.2652365729 |
| BCDO23lO6r | −4277.4609298546 | 0.0036640057 | 2.2992002354 |
| BCDO23rO6l | −4277.4645938603 | 0.0000000000 | 0.0000000000 |
| BCDO23rO6r | −4277.4611238596 | 0.0034700007 | 2.1774601643 |
| Benzene | −232.3358156576 | 0.0071740456 | 4.5017853670 |
| parallelO23lO6l | −4509.8320598074 | 0.0005758687 | 0.3613633618 |
| parallelO23lO6r | −4509.8289075499 | 0.0037281263 | 2.3394365033 |
| parallelO23rO6l | −4509.8325394613 | 0.0000962148 | 0.0603757489 |
| parallelO23rO6r | −4509.8291543743 | 0.0034813018 | 2.1845516926 |
| verticalO23lO6l | −4509.8321043279 | 0.0005313482 | 0.3334263276 |
| verticalO23lO6r | −4509.8289158257 | 0.0037198504 | 2.3342433180 |
| verticalO23rO6l | −4509.8326356761 | 0.0000000000 | 0.0000000000 |
| verticalO23rO6r | −4509.8291521426 | 0.0034835335 | 2.1859520815 |