Density functional: B3P86
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 | 22.15 | 7.29 | 2.58 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -11.99 | -1.82 | 0.78 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 7.08 | 2.41 | 2.12 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 12.75 | 3.94 | 2.82 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.99 | 0.39 | 0.69 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -12.42 | 2.28 | 1.98 | ||
| MD | 2.43 | 2.42 | 1.83 | |||||||
| MAD | 11.56 | 3.02 | 1.83 | |||||||
| RMSD | 12.98 | 3.72 | 2.00 | |||||||