Density functional: PW1PW
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 15.27 | 5.12 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -11.36 | -4.43 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.02 | 2.51 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 10.97 | 4.43 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.23 | 0.19 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -9.72 | 0.75 | ||
| MD | 1.49 | 1.43 | |||||||
| MAD | 9.26 | 2.91 | |||||||
| RMSD | 10.15 | 3.47 | |||||||