Density functional: B2GPPLYP
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 | 11.70 | 5.76 | 3.59 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -5.20 | -0.98 | 0.41 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 2.90 | 0.78 | 0.58 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 5.77 | 1.86 | 1.27 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -0.79 | 0.58 | 0.65 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -5.13 | 1.03 | 0.48 | ||
| MD | 1.54 | 1.50 | 1.16 | |||||||
| MAD | 5.25 | 1.83 | 1.16 | |||||||
| RMSD | 6.23 | 2.57 | 1.62 | |||||||