Density functional: DSD-BLYP
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 | 10.21 | 4.67 | 2.23 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -3.64 | 0.28 | 1.98 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 2.44 | 0.46 | -0.00 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 4.93 | 1.28 | 0.25 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -0.59 | 0.69 | 0.81 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -4.72 | 1.02 | 0.83 | ||
| MD | 1.44 | 1.40 | 1.02 | |||||||
| MAD | 4.42 | 1.40 | 1.02 | |||||||
| RMSD | 5.33 | 2.05 | 1.31 | |||||||