Density functional: B1LYP
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 | 7.56 | 0.66 | 0.89 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.51 | 1.03 | 0.67 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.55 | 0.74 | 0.94 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 3.00 | -0.14 | 0.22 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.95 | 0.67 | 0.18 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.30 | -0.09 | 0.42 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 9.65 | -0.49 | -1.11 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.57 | -0.03 | -0.03 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.27 | 0.99 | 1.55 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 4.13 | -0.23 | 0.81 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.31 | 0.50 | 0.94 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.39 | 1.37 | 1.43 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.26 | -0.51 | 0.02 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.45 | 0.07 | 0.63 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.45 | 0.19 | 0.20 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.62 | 0.56 | 0.60 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.90 | -0.27 | -0.21 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.22 | 0.32 | 0.48 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.10 | 0.07 | 0.42 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.34 | -0.40 | -0.32 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.74 | 1.23 | 1.21 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.27 | 0.88 | 1.29 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.03 | 0.31 | 0.50 |
| MD | 2.12 | 0.32 | 0.51 | |||||
| MAD | 2.55 | 0.51 | 0.66 | |||||
| RMSD | 3.70 | 0.63 | 0.79 | |||||