Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 23.51 | 12.08 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -8.79 | -1.84 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.52 | 3.82 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 11.52 | 5.96 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.46 | -0.07 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.94 | -1.92 | ||
| MD | 3.23 | 3.01 | |||||||
| MAD | 10.62 | 4.28 | |||||||
| RMSD | 12.46 | 5.82 | |||||||