Density functional: MN12L
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 01 | 01a | -1 | 2 | 3.133 | -0.63 | -0.52 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -0.75 | -0.69 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -1.20 | -0.87 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -1.76 | -1.34 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -2.33 | -1.48 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -2.97 | -1.93 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -3.53 | -2.39 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.70 | -0.54 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -0.51 | -0.14 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -0.40 | 0.15 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | 0.28 | 2.18 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -0.74 | 0.90 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -1.23 | 0.99 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | 0.45 | 3.07 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | 0.72 | 3.85 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.54 | -0.29 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -0.30 | 0.07 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -0.48 | -0.00 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -0.30 | 0.31 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -1.25 | -0.06 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -1.61 | -0.08 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -1.46 | -0.26 |
| MD | -0.97 | 0.04 | |||||||
| MAD | 1.10 | 1.01 | |||||||
| RMSD | 1.40 | 1.45 | |||||||