Density functional: B3LYP
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. | without | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 | 7.37 | 0.33 | 0.78 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.46 | 0.67 | 0.73 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.45 | 0.49 | 0.91 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.96 | -0.17 | 0.22 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.86 | 0.51 | 0.30 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.21 | -0.13 | 0.30 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 9.50 | -1.17 | -1.05 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.64 | -0.08 | -0.12 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.18 | 0.92 | 1.46 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 4.09 | -0.06 | 0.75 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.19 | 0.49 | 0.83 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.33 | 1.39 | 1.39 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.33 | -0.55 | -0.09 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.31 | -0.03 | 0.49 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.37 | 0.07 | 0.10 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.73 | 0.46 | 0.45 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.93 | -0.29 | -0.29 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.25 | 0.33 | 0.43 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.08 | 0.15 | 0.41 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.16 | -0.67 | -0.54 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.53 | 1.04 | 0.96 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.35 | 0.87 | 1.08 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.07 | 0.18 | 0.37 |
| MD | 2.03 | 0.21 | 0.43 | |||||
| MAD | 2.49 | 0.48 | 0.61 | |||||
| RMSD | 3.64 | 0.61 | 0.72 | |||||