Density functional: OLYP
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 | -2.34 | -0.14 | -0.18 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -2.09 | -0.12 | -0.30 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -7.19 | -1.69 | -0.94 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -7.22 | -1.44 | -1.31 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -8.35 | -1.74 | -1.29 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -7.99 | -0.63 | 0.05 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -9.03 | -1.22 | -0.58 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -1.28 | 0.03 | 0.09 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -3.57 | 0.36 | 0.27 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -3.74 | -0.17 | -0.10 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -10.04 | -0.95 | -0.09 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -10.88 | -0.91 | -0.12 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -14.92 | -0.51 | 0.20 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -14.70 | -1.48 | -0.30 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -21.93 | -1.86 | -0.65 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -1.56 | 0.22 | 0.25 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -3.52 | 0.49 | 0.53 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -3.64 | 0.17 | 0.21 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -4.89 | 0.45 | 0.59 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -5.93 | -0.01 | 0.24 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -8.11 | 0.27 | 0.62 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -8.17 | -0.82 | -0.86 |
| MD | -7.32 | -0.53 | -0.17 | |||||||
| MAD | 7.32 | 0.71 | 0.44 | |||||||
| RMSD | 8.83 | 0.93 | 0.58 | |||||||