Density functional: MPW1KCIS
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) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 26.08 | 10.08 | 3.16 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -15.32 | -3.35 | 1.41 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 9.07 | 2.98 | 1.43 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 16.91 | 5.90 | 2.54 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.70 | -0.30 | 0.10 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -16.26 | 0.21 | -0.70 | ||
| MD | 2.80 | 2.59 | 1.32 | |||||||
| MAD | 14.56 | 3.80 | 1.56 | |||||||
| RMSD | 16.13 | 5.11 | 1.87 | |||||||