Density functional: M06L
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 | -0.46 | -0.41 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -0.27 | -0.24 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | 0.35 | 0.43 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -0.28 | -0.14 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -1.30 | -0.88 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -0.67 | -0.18 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -1.27 | -0.71 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.01 | 0.07 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -0.29 | -0.17 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -0.65 | -0.36 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -0.66 | -0.05 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -1.06 | -0.60 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -1.26 | -0.55 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -1.13 | -0.33 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -1.22 | -0.22 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.51 | -0.42 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -0.54 | -0.37 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -0.70 | -0.47 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -0.99 | -0.81 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -1.12 | -0.61 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -1.69 | -1.04 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -1.28 | -0.72 |
| MD | -0.77 | -0.40 | |||||||
| MAD | 0.81 | 0.44 | |||||||
| RMSD | 0.92 | 0.52 | |||||||