Density functional: HCTH
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 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | 0.14 | -0.01 | -3.39 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.12 | -0.53 | -3.93 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.81 | -0.22 | -3.02 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 1.04 | 0.42 | -6.74 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.76 | -0.21 | -5.98 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 4.13 | 1.32 | 0.03 |
| MD | 1.33 | 0.13 | -3.84 | |||||||
| MAD | 1.33 | 0.45 | 3.85 | |||||||
| RMSD | 1.91 | 0.62 | 4.42 | |||||||