Density functional: B1P86
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 | 6.67 | 0.46 | 0.33 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.04 | 0.81 | 0.37 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.35 | 0.93 | 0.78 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.72 | 0.01 | 0.16 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.45 | 0.61 | 0.07 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.18 | -0.04 | 0.28 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 8.77 | -0.97 | -1.36 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.55 | -0.03 | -0.19 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.13 | 1.24 | 1.56 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.56 | 0.16 | 0.68 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.06 | 0.58 | 0.96 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.05 | 1.19 | 1.10 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | 0.06 | -0.10 | 0.20 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.03 | 0.09 | 0.41 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.61 | 0.29 | 0.24 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.50 | 0.56 | 0.46 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.91 | -0.32 | -0.39 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.46 | 0.16 | 0.32 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.94 | 0.20 | 0.41 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.20 | -0.47 | -0.60 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.50 | 0.95 | 0.96 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.30 | 0.70 | 1.13 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.39 | 0.56 | 0.66 |
| MD | 1.92 | 0.33 | 0.37 | |||||
| MAD | 2.32 | 0.50 | 0.59 | |||||
| RMSD | 3.37 | 0.62 | 0.72 | |||||