Density functional: B2PLYP
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 | 18.01 | 9.31 | 6.64 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -7.16 | -1.14 | 0.61 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 4.40 | 1.32 | 1.16 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 8.36 | 2.66 | 2.02 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -1.46 | 0.56 | 0.63 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -7.65 | 1.22 | 0.68 | ||
| MD | 2.42 | 2.32 | 1.96 | |||||||
| MAD | 7.84 | 2.70 | 1.96 | |||||||
| RMSD | 9.36 | 4.05 | 2.91 | |||||||