Density functional: B98
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 | 25.33 | 12.93 | 7.40 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -13.90 | -4.24 | -1.13 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 8.17 | 3.15 | 2.64 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 14.87 | 5.95 | 4.31 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -3.06 | -0.60 | 0.01 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -12.85 | -0.12 | -0.64 | ||
| MD | 3.09 | 2.84 | 2.10 | |||||||
| MAD | 13.03 | 4.50 | 2.69 | |||||||
| RMSD | 14.70 | 6.20 | 3.70 | |||||||