Density functional: revTPSS
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 | 24.16 | 10.99 | 7.49 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -1.89 | 6.97 | 9.31 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 5.06 | 0.61 | 0.31 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 8.24 | -0.11 | -1.12 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.67 | 0.42 | 0.52 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -11.53 | 1.62 | 1.32 | ||
| MD | 3.56 | 3.42 | 2.97 | |||||||
| MAD | 8.92 | 3.45 | 3.34 | |||||||
| RMSD | 11.69 | 5.36 | 4.94 | |||||||