Density functional: B3P86
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 | 6.72 | 0.40 | 0.35 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.06 | 0.75 | 0.37 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.32 | 0.83 | 0.76 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.79 | 0.02 | 0.21 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.48 | 0.56 | 0.07 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.20 | -0.04 | 0.30 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 8.92 | -0.96 | -1.28 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.59 | -0.06 | -0.20 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.17 | 1.23 | 1.59 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.66 | 0.17 | 0.74 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.05 | 0.55 | 0.94 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.05 | 1.18 | 1.10 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.02 | -0.19 | 0.14 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.09 | 0.09 | 0.44 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.54 | 0.22 | 0.19 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.60 | 0.47 | 0.39 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.94 | -0.35 | -0.41 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.44 | 0.17 | 0.33 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.95 | 0.20 | 0.41 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.15 | -0.55 | -0.64 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.41 | 0.87 | 0.87 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.38 | 0.66 | 1.07 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.29 | 0.47 | 0.58 |
| MD | 1.91 | 0.29 | 0.36 | |||||
| MAD | 2.34 | 0.48 | 0.58 | |||||
| RMSD | 3.41 | 0.60 | 0.70 | |||||