Density functional: B3LYP
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 | -0.84 | 0.08 | 0.05 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -0.25 | 0.49 | 0.39 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -1.29 | 1.03 | 1.16 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -1.95 | 0.62 | 0.61 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -2.69 | 0.64 | 0.67 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -3.11 | 0.80 | 0.89 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -3.78 | 0.45 | 0.50 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.93 | -0.00 | -0.05 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -1.98 | 0.14 | 0.04 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -2.23 | 0.01 | -0.05 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -6.38 | -0.34 | 0.32 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -6.70 | -0.43 | 0.12 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -8.74 | 0.42 | 0.52 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -9.22 | -0.67 | 0.26 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -12.92 | -0.44 | 0.09 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.81 | 0.25 | 0.22 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -1.85 | 0.48 | 0.30 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -2.12 | 0.24 | 0.10 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -2.58 | 0.16 | 0.25 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -3.68 | 0.01 | 0.05 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -5.07 | -0.15 | -0.04 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -4.09 | 0.17 | -0.02 |
| MD | -3.78 | 0.18 | 0.29 | |||||||
| MAD | 3.78 | 0.37 | 0.31 | |||||||
| RMSD | 4.92 | 0.45 | 0.43 | |||||||