Density functional: PKZB
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 27.26 | -0.22 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -3.90 | 7.98 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 3.99 | -6.45 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 9.23 | -12.26 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.96 | 2.13 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -14.49 | 7.88 | ||
| MD | 3.19 | -0.16 | |||||||
| MAD | 10.30 | 6.15 | |||||||
| RMSD | 13.41 | 7.33 | |||||||