Density functional: B97-2
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 | 26.26 | 9.07 | 1.09 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -14.89 | -2.01 | 3.91 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 9.85 | 3.28 | 0.80 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 18.38 | 6.52 | 1.63 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.97 | -0.32 | 0.06 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -17.41 | 0.30 | -0.56 | ||
| MD | 3.04 | 2.81 | 1.15 | |||||||
| MAD | 15.13 | 3.58 | 1.34 | |||||||
| RMSD | 16.66 | 4.83 | 1.83 | |||||||