Density functional: B97-1
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 | 23.25 | 12.62 | 8.02 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -12.86 | -4.55 | -2.24 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 7.54 | 3.20 | 3.06 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 13.61 | 5.91 | 4.97 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.69 | -0.58 | -0.00 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.97 | -0.06 | -0.43 | ||
| MD | 2.98 | 2.75 | 2.23 | |||||||
| MAD | 11.82 | 4.49 | 3.12 | |||||||
| RMSD | 13.39 | 6.13 | 4.15 | |||||||