Density functional: O3LYP
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 | -0.48 | 0.36 | 0.19 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | 0.10 | 0.79 | 0.56 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -0.05 | 2.12 | 1.92 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -1.19 | 1.20 | 0.91 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -1.87 | 1.22 | 0.99 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -1.91 | 1.66 | 1.50 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -2.65 | 1.21 | 1.02 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.57 | 0.16 | 0.15 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -1.61 | 0.37 | 0.08 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.89 | 0.18 | 0.04 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -5.95 | -0.63 | 0.36 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -6.26 | -0.69 | 0.08 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -8.23 | -0.11 | 0.23 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -8.85 | -1.23 | 0.08 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -12.40 | -1.21 | -0.46 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.51 | 0.44 | 0.38 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -1.40 | 0.66 | 0.42 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.72 | 0.39 | 0.19 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -2.06 | 0.56 | 0.44 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -3.15 | 0.24 | 0.22 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -4.34 | 0.11 | 0.13 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -3.62 | 0.30 | -0.07 |
| MD | -3.21 | 0.37 | 0.43 | |||||||
| MAD | 3.22 | 0.72 | 0.47 | |||||||
| RMSD | 4.51 | 0.90 | 0.68 | |||||||