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 | 2p | 1a | -1 | 1 | 4.87 | -0.65 | -1.69 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 0.25 | -0.88 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 0.02 | -0.96 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | -0.08 | -0.67 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 0.11 | -0.82 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -1.06 | -1.07 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | -1.95 | -3.52 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.11 | -0.07 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 0.23 | -0.04 |
| 10 | 2p | aa | -1 | 1 | 3.96 | -0.79 | -1.34 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.23 | 0.13 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.61 | 0.49 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -1.14 | -1.38 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | -0.63 | -0.86 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.06 | -0.10 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.24 | -0.12 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.52 | -0.34 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.51 | -0.20 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.13 | 0.21 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | -1.03 | -1.47 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -0.09 | 0.01 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.70 | -0.21 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.28 | -0.21 |
| MD | -0.37 | -0.66 | |||||
| MAD | 0.50 | 0.73 | |||||
| RMSD | 0.68 | 1.07 | |||||