Density functional: BP86
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 | 7.25 | -0.71 | -0.10 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.76 | -0.09 | 0.11 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.69 | 0.23 | 0.56 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 3.26 | -0.23 | 0.26 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.94 | 0.09 | -0.19 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.08 | -0.26 | 0.21 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 10.28 | -2.07 | -1.55 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.85 | -0.13 | -0.33 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.39 | 0.89 | 1.54 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 4.21 | -0.41 | 0.72 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.96 | 0.23 | 0.74 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.99 | 1.21 | 1.09 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.19 | -0.32 | 0.10 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.26 | -0.37 | 0.30 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.41 | 0.08 | 0.08 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -1.14 | 0.29 | 0.10 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.09 | -0.35 | -0.45 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.56 | 0.15 | 0.26 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.98 | 0.39 | 0.62 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.04 | -0.97 | -0.92 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -0.25 | 0.27 | 0.25 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -2.17 | 0.29 | 0.64 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.00 | 0.23 | 0.40 |
| MD | 1.97 | -0.07 | 0.19 | |||||
| MAD | 2.60 | 0.45 | 0.50 | |||||
| RMSD | 3.80 | 0.63 | 0.65 | |||||