Density functional: LC-ωhPBE
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 | -0.77 | -0.09 | -0.21 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -0.39 | 0.16 | -0.01 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -0.71 | 0.99 | 0.82 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -1.87 | 0.02 | -0.22 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -2.90 | -0.40 | -0.61 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -2.98 | -0.09 | -0.23 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -3.54 | -0.42 | -0.58 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.68 | -0.08 | -0.07 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -1.40 | 0.11 | -0.06 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.49 | 0.18 | 0.06 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -4.34 | -0.04 | 0.55 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -4.75 | -0.32 | 0.10 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -6.57 | -0.09 | -0.03 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -6.54 | -0.42 | 0.34 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -9.20 | -0.29 | -0.02 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.61 | 0.16 | 0.11 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -0.98 | 0.67 | 0.47 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.32 | 0.40 | 0.23 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -1.30 | 0.78 | 0.63 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -2.43 | 0.34 | 0.27 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -3.42 | 0.24 | 0.18 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -3.23 | -0.08 | -0.37 |
| MD | -2.79 | 0.08 | 0.06 | |||||||
| MAD | 2.79 | 0.29 | 0.28 | |||||||
| RMSD | 3.59 | 0.38 | 0.36 | |||||||