Density functional: PBE
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 | -0.12 | 0.45 | 0.47 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | 0.39 | 0.83 | 0.80 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -0.31 | 1.07 | 1.23 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -1.08 | 0.49 | 0.56 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -1.99 | 0.19 | 0.25 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -1.42 | 1.19 | 1.25 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -2.16 | 0.69 | 0.71 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.42 | 0.29 | 0.18 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -1.16 | 0.15 | 0.15 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.37 | 0.15 | 0.11 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -4.35 | -0.14 | 0.10 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -4.87 | -0.64 | -0.42 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -6.84 | -0.65 | -0.78 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -6.59 | -0.74 | -0.34 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -10.06 | -1.73 | -1.57 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.30 | 0.41 | 0.38 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -0.89 | 0.67 | 0.53 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.23 | 0.37 | 0.26 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -1.66 | -0.02 | 0.16 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -2.53 | -0.02 | 0.01 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -3.45 | -0.06 | -0.04 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -3.02 | -0.16 | -0.27 |
| MD | -2.52 | 0.13 | 0.17 | |||||||
| MAD | 2.55 | 0.51 | 0.48 | |||||||
| RMSD | 3.58 | 0.66 | 0.63 | |||||||