Density functional: MPW1B95
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 | -0.52 | -0.04 | -0.20 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -0.35 | 0.05 | -0.15 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -0.84 | 0.47 | 0.04 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -1.61 | -0.18 | -0.60 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -2.41 | -0.51 | -0.87 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -2.73 | -0.56 | -0.85 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -3.35 | -0.98 | -1.32 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.24 | 0.16 | 0.15 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -0.61 | 0.59 | 0.24 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.26 | -0.04 | -0.18 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -3.54 | -0.49 | -0.04 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -3.53 | -0.33 | -0.20 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -5.05 | -0.38 | -0.58 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -4.96 | -0.58 | -0.08 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -6.31 | 0.18 | -0.05 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.50 | 0.06 | -0.01 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -0.85 | 0.33 | 0.07 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.02 | 0.19 | 0.02 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -0.91 | 0.64 | 0.35 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -1.96 | 0.05 | 0.01 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -2.88 | -0.24 | -0.31 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -2.79 | -0.41 | -0.78 |
| MD | -2.19 | -0.09 | -0.24 | |||||||
| MAD | 2.19 | 0.34 | 0.32 | |||||||
| RMSD | 2.76 | 0.42 | 0.48 | |||||||