Density functional: B1B95
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 | 19.50 | 5.74 | 1.56 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -8.39 | 1.65 | 3.94 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 4.74 | -0.35 | -0.28 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 7.23 | -2.06 | -2.58 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -1.71 | 1.34 | 1.50 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -8.39 | 5.84 | 4.27 | ||
| MD | 2.16 | 2.03 | 1.40 | |||||||
| MAD | 8.33 | 2.83 | 2.36 | |||||||
| RMSD | 9.99 | 3.56 | 2.74 | |||||||