Density functional: PW6B95
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 | 18.30 | 10.44 | 8.46 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -8.66 | -3.44 | -2.53 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 3.91 | 1.30 | 1.68 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 6.13 | 1.21 | 1.56 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -1.30 | 0.65 | 0.60 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -4.46 | 3.70 | 2.58 | ||
| MD | 2.32 | 2.31 | 2.06 | |||||||
| MAD | 7.13 | 3.46 | 2.90 | |||||||
| RMSD | 8.99 | 4.80 | 3.88 | |||||||