Density functional: B3PW91
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 | 23.88 | 4.98 | -0.57 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -13.31 | 0.04 | 3.53 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 8.59 | 2.31 | 1.46 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 15.58 | 3.91 | 1.68 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.66 | 0.52 | 0.80 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -16.12 | 2.76 | 2.08 | ||
| MD | 2.49 | 2.42 | 1.50 | |||||||
| MAD | 13.52 | 2.42 | 1.69 | |||||||
| RMSD | 14.93 | 2.98 | 1.95 | |||||||