Density functional: BMK
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 | 5.22 | -0.44 | -0.34 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 5.31 | 0.20 | -0.52 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.74 | 1.10 | 0.80 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 1.84 | -0.84 | -0.44 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.89 | 0.40 | -0.12 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.05 | -0.48 | 0.07 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 4.91 | -3.26 | -4.07 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.58 | -0.03 | -0.20 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.28 | 0.20 | 0.91 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 1.61 | -2.43 | -0.95 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.62 | -0.29 | 0.47 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.25 | 1.27 | 1.29 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | 0.66 | 0.52 | 0.86 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 0.75 | -1.44 | -0.69 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.88 | 0.79 | 0.62 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | 0.22 | 1.32 | 1.14 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.64 | -0.09 | -0.13 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.60 | -0.28 | 0.07 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.06 | -0.20 | 0.17 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.06 | -0.14 | -0.43 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.92 | 1.16 | 1.33 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.98 | 0.67 | 1.23 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.60 | 0.87 | 0.91 |
| MD | 1.43 | -0.06 | 0.09 | |||||
| MAD | 1.77 | 0.80 | 0.77 | |||||
| RMSD | 2.45 | 1.11 | 1.12 | |||||