Density functional: mPW1LYP
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 | antdimer | ant | 1 | -2 | -9.15 | 32.41 | 19.39 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -16.41 | -6.44 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 8.65 | 3.53 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 16.05 | 6.89 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.05 | -0.37 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -12.94 | 0.44 | ||
| MD | 4.12 | 3.90 | |||||||
| MAD | 14.92 | 6.18 | |||||||
| RMSD | 17.46 | 8.92 | |||||||