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 | 1a | 1b | -1 | 1 | 4.30 | -1.05 | -2.48 | -1.40 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | -0.32 | -0.69 | -0.13 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -2.74 | -3.01 | -2.67 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | -0.76 | -2.04 | -1.17 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.12 | -0.14 | 0.12 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.73 | -2.13 | -1.78 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.99 | -2.42 | -2.09 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.22 | -2.00 | -1.41 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.42 | -1.98 | -1.52 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.11 | -1.73 | -1.26 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.35 | 0.31 | 0.29 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | -0.12 | -0.14 | -0.17 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.14 | -0.10 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.28 | 0.40 | 0.34 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -3.07 | -3.34 | -3.08 |
| MD | -0.99 | -1.44 | -1.07 | |||||
| MAD | 1.09 | 1.53 | 1.17 | |||||
| RMSD | 1.43 | 1.87 | 1.50 | |||||