Density functional: PKZB
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 01 | 01a | -1 | 2 | 3.133 | -1.90 | -0.20 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -2.41 | -0.28 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -7.93 | 0.74 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -7.55 | -0.87 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -8.91 | -0.85 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -8.18 | -0.50 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -8.89 | -1.15 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.56 | 0.22 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -1.78 | 0.49 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -2.07 | -0.01 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -5.10 | 0.06 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -5.98 | -0.39 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -7.67 | 0.45 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -7.47 | -0.06 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -10.54 | 0.79 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -1.23 | -0.17 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -1.81 | 0.65 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.92 | 0.31 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -2.92 | 0.36 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -3.53 | 0.08 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -4.67 | 0.65 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -5.88 | -0.69 |
| MD | -4.95 | -0.02 | |||||||
| MAD | 4.95 | 0.45 | |||||||
| RMSD | 5.78 | 0.55 | |||||||