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 | 01 | 01a | -1 | 2 | 3.133 | -0.91 | -0.05 | -0.34 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -0.55 | 0.18 | -0.17 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -0.84 | 1.57 | 0.79 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -1.39 | 1.16 | 0.39 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -2.22 | 0.85 | 0.30 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -3.04 | 0.45 | -0.00 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -3.39 | 0.43 | -0.12 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -1.32 | -0.66 | -0.67 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -1.70 | 0.44 | -0.22 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.75 | 0.17 | -0.00 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -4.19 | 0.79 | 1.55 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -4.05 | 1.45 | 1.58 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -5.00 | 2.97 | 2.53 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -5.53 | 1.75 | 2.53 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -6.31 | 4.74 | 4.26 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -1.03 | -0.10 | -0.24 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -1.45 | 0.58 | 0.13 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.64 | 0.36 | 0.07 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -1.70 | 1.02 | 0.47 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -2.87 | 0.28 | 0.22 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -3.71 | 0.46 | 0.36 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -2.63 | 1.18 | 0.58 |
| MD | -2.60 | 0.91 | 0.64 | |||||||
| MAD | 2.60 | 0.98 | 0.80 | |||||||
| RMSD | 3.05 | 1.44 | 1.32 | |||||||