Density functional: PWPB95
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 | 11.01 | 4.78 | 3.51 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -4.38 | -0.20 | 0.31 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 1.91 | -0.16 | 0.25 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 2.64 | -1.27 | -0.77 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -0.23 | 1.30 | 1.17 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -2.87 | 3.61 | 2.28 | ||
| MD | 1.34 | 1.34 | 1.13 | |||||||
| MAD | 3.84 | 1.89 | 1.38 | |||||||
| RMSD | 5.15 | 2.56 | 1.81 | |||||||