Density functional: RPBE
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 | 35.35 | 14.87 | 6.61 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -13.66 | 1.50 | 7.46 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 11.72 | 3.30 | 0.67 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 21.40 | 5.08 | 0.67 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -4.70 | 0.09 | 0.10 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -21.36 | 0.65 | -0.23 | ||
| MD | 4.79 | 4.25 | 2.55 | |||||||
| MAD | 18.03 | 4.25 | 2.62 | |||||||
| RMSD | 20.45 | 6.59 | 4.09 | |||||||