Density functional: SOGGA11X
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | antdimer | ant | 1 | -2 | -9.15 | 16.92 | -1.05 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -12.95 | -0.43 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 6.32 | 1.11 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 11.27 | 1.16 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.56 | 0.60 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -7.70 | 4.81 | ||
| MD | 1.88 | 1.04 | |||||||
| MAD | 9.62 | 1.53 | |||||||
| RMSD | 10.70 | 2.14 | |||||||