Density functional: revPBE
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 | 34.46 | 13.04 | 6.66 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -13.20 | 2.86 | 6.27 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 11.43 | 2.92 | 2.18 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 20.70 | 4.93 | 2.89 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -4.79 | 0.04 | 0.36 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -21.59 | 1.42 | 0.46 | ||
| MD | 4.50 | 4.20 | 3.14 | |||||||
| MAD | 17.69 | 4.20 | 3.14 | |||||||
| RMSD | 20.04 | 5.96 | 4.02 | |||||||