Density functional: O3LYP
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 | 21.26 | 6.05 | -0.06 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -12.73 | -2.13 | 2.27 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 8.60 | 3.17 | 2.50 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 16.17 | 6.15 | 4.38 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.69 | -0.21 | -0.07 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -15.73 | -0.28 | -1.46 | ||
| MD | 2.31 | 2.13 | 1.26 | |||||||
| MAD | 13.03 | 3.00 | 1.79 | |||||||
| RMSD | 14.21 | 3.85 | 2.33 | |||||||