Density functional: PW91P86
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 | 21.18 | 15.20 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -7.15 | -2.66 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 4.77 | 2.50 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 8.07 | 3.98 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -1.71 | -0.44 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -5.91 | 0.24 | ||
| MD | 3.21 | 3.14 | |||||||
| MAD | 8.13 | 4.17 | |||||||
| RMSD | 10.21 | 6.59 | |||||||