Density functional: ωB97X-D3
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | D3(0) | ||
|---|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 | 0.96 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 0.88 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 1.12 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 0.40 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 0.68 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.30 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | -1.06 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | 0.12 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 1.72 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 0.86 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.41 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.60 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | 0.11 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 0.67 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.28 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | 0.77 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.02 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | 0.66 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | 0.58 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | -0.37 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 1.39 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | 1.16 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.66 |
| MD | 0.65 | |||||
| MAD | 0.77 | |||||
| RMSD | 0.90 | |||||