Density functional: TPSS
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 | 29.61 | 14.84 | 10.87 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -9.40 | 0.74 | 3.24 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 7.84 | 3.26 | 2.53 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 12.75 | 4.10 | 2.30 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.21 | 0.14 | 0.33 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -14.31 | 0.37 | -0.03 | ||
| MD | 3.88 | 3.91 | 3.21 | |||||||
| MAD | 12.85 | 3.91 | 3.22 | |||||||
| RMSD | 15.30 | 6.43 | 4.84 | |||||||