Density functional: PBEh1PBE
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 | -0.25 | 0.31 | 0.15 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | 0.25 | 0.70 | 0.51 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | 0.68 | 2.05 | 1.86 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -0.33 | 1.23 | 0.99 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -1.02 | 1.11 | 0.93 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -1.19 | 1.30 | 1.17 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -1.84 | 0.85 | 0.71 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.49 | 0.06 | -0.00 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -1.11 | 0.16 | -0.00 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.30 | 0.16 | 0.07 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -4.25 | -0.45 | 0.39 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -4.65 | -0.81 | -0.17 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -6.31 | -0.67 | -0.36 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -6.40 | -1.03 | 0.11 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -9.16 | -1.45 | -0.80 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.26 | 0.40 | 0.36 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -0.81 | 0.61 | 0.37 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.14 | 0.36 | 0.18 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -1.18 | 0.54 | 0.51 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -2.26 | 0.16 | 0.23 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -3.14 | 0.05 | 0.11 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -2.66 | 0.08 | -0.12 |
| MD | -2.22 | 0.26 | 0.33 | |||||||
| MAD | 2.30 | 0.66 | 0.46 | |||||||
| RMSD | 3.30 | 0.84 | 0.64 | |||||||