Density functional: revTPSSh
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 | 20.96 | 8.13 | 4.18 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -3.79 | 4.75 | 7.58 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 5.10 | 0.86 | 0.49 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 8.56 | 0.58 | -0.51 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.68 | 0.34 | 0.39 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -11.28 | 1.43 | 0.81 | ||
| MD | 2.81 | 2.68 | 2.16 | |||||||
| MAD | 8.73 | 2.68 | 2.32 | |||||||
| RMSD | 10.70 | 3.91 | 3.56 | |||||||