Density functional: mPW1PW91
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 | 18.63 | 3.80 | -0.81 | ||
| 2 | pxylene | pc22 | h2 | 2 | -1 | -2 | -60.28 | -12.61 | -2.53 | 0.68 |
| 3 | octane1 | octane2 | 1 | -1 | -1.21 | 7.39 | 2.44 | 1.89 | ||
| 4 | undecan1 | undecan2 | 1 | -1 | 9.10 | 13.45 | 4.17 | 2.68 | ||
| 5 | F14f | F14l | -1 | 1 | -3.64 | -2.99 | 0.42 | 0.55 | ||
| 6 | F22f | F22l | -1 | 1 | -1.96 | -13.34 | 1.34 | 0.85 | ||
| MD | 1.75 | 1.61 | 0.97 | |||||||
| MAD | 11.40 | 2.45 | 1.24 | |||||||
| RMSD | 12.44 | 2.77 | 1.47 | |||||||