Density functional: MN12SX
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 | antdimer | ant | 1 | -2 | -9.15 | 16.41 | 9.71 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -1.21 | 2.50 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 0.80 | -0.29 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 1.62 | -0.81 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -0.79 | 0.50 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | 0.12 | 4.58 | ||
| MD | 2.83 | 2.70 | |||||||
| MAD | 3.49 | 3.07 | |||||||
| RMSD | 6.77 | 4.52 | |||||||