Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 21.85 | 15.26 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | 0.70 | 4.18 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 3.51 | 2.71 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 6.17 | 4.32 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | 0.20 | 0.49 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | 1.09 | 0.52 | ||
| MD | 5.59 | 4.58 | |||||||
| MAD | 5.59 | 4.58 | |||||||
| RMSD | 9.39 | 6.79 | |||||||