Density functional: BPBE
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 | -1.71 | -0.44 | -0.58 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -1.18 | -0.14 | -0.38 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -2.99 | 0.42 | 0.15 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -3.82 | -0.13 | -0.50 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -4.92 | -0.34 | -0.53 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -4.41 | 0.96 | 0.83 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -5.46 | 0.42 | 0.16 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -1.53 | -0.24 | -0.37 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -3.11 | 0.18 | -0.44 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -3.06 | 0.08 | -0.14 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -7.57 | 0.79 | 1.58 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -8.27 | 0.66 | 0.98 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -11.62 | 1.28 | 0.90 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -10.72 | 1.22 | 2.21 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -16.07 | 1.59 | 1.47 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -1.40 | 0.09 | -0.04 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -2.68 | 0.56 | 0.15 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -2.98 | 0.28 | -0.04 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -3.59 | 0.29 | 0.17 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -4.70 | 0.28 | 0.30 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -6.26 | 0.41 | 0.45 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -6.00 | -0.05 | -0.61 |
| MD | -5.18 | 0.37 | 0.26 | |||||||
| MAD | 5.18 | 0.49 | 0.59 | |||||||
| RMSD | 6.34 | 0.65 | 0.80 | |||||||