Density functional: B1LYP
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 | 35.02 | 18.43 | 11.14 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -17.28 | -5.70 | -0.37 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 9.70 | 3.79 | 2.58 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 17.96 | 7.06 | 4.26 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.70 | 0.06 | 0.39 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -15.89 | 0.86 | 0.59 | ||
| MD | 4.30 | 4.08 | 3.10 | |||||||
| MAD | 16.59 | 5.98 | 3.22 | |||||||
| RMSD | 19.18 | 8.54 | 4.99 | |||||||