Density functional: mPW1LYP
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 01 | 01a | -1 | 2 | 3.133 | -0.16 | 0.61 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | 0.36 | 1.02 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -0.19 | 1.98 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -0.87 | 1.42 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -1.46 | 1.28 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -2.05 | 1.06 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -2.56 | 0.83 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.33 | 0.26 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -1.18 | 0.74 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.49 | 0.22 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -5.28 | -0.84 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -5.51 | -0.58 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -6.90 | 0.23 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -7.85 | -1.34 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -10.70 | -0.81 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.33 | 0.50 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -1.13 | 0.69 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.40 | 0.39 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -1.78 | 0.66 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -2.82 | -0.02 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -4.02 | -0.30 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -2.96 | 0.43 |
| MD | -2.76 | 0.38 | |||||||
| MAD | 2.79 | 0.74 | |||||||
| RMSD | 3.93 | 0.87 | |||||||