Density functional: revTPSS0
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 | 16.07 | 3.89 | -0.15 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -6.57 | 1.44 | 4.27 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 5.11 | 1.24 | 0.91 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 8.95 | 1.59 | 0.60 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.68 | 0.20 | 0.26 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -10.84 | 1.13 | 0.56 | ||
| MD | 1.68 | 1.58 | 1.08 | |||||||
| MAD | 8.37 | 1.58 | 1.12 | |||||||
| RMSD | 9.42 | 1.94 | 1.82 | |||||||