Density functional: PW6B95
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 | -0.37 | 0.04 | -0.08 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -0.17 | 0.16 | 0.02 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -0.97 | 0.09 | -0.17 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -1.55 | -0.37 | -0.64 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -2.36 | -0.72 | -0.96 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -2.60 | -0.72 | -0.90 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -3.17 | -1.11 | -1.32 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.26 | 0.10 | 0.10 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -0.59 | 0.40 | 0.18 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -0.86 | 0.24 | 0.13 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -3.04 | -0.32 | 0.11 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -3.25 | -0.48 | -0.27 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -4.46 | -0.41 | -0.43 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -4.45 | -0.59 | -0.07 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -5.78 | -0.17 | -0.16 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.34 | 0.14 | 0.10 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -0.59 | 0.43 | 0.25 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -0.81 | 0.27 | 0.13 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -0.87 | 0.44 | 0.26 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -1.85 | -0.04 | -0.06 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -2.61 | -0.25 | -0.27 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -2.29 | -0.19 | -0.45 |
| MD | -1.96 | -0.14 | -0.21 | |||||||
| MAD | 1.96 | 0.35 | 0.32 | |||||||
| RMSD | 2.50 | 0.43 | 0.46 | |||||||