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 | A0 | A1 | -1 | 1 | 1.61 | -0.46 | -0.26 | -0.63 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.66 | -0.50 | -1.27 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.30 | -0.10 | 0.01 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.84 | 2.04 | 2.27 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.99 | 2.18 | 2.42 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | -0.01 | -0.47 | 0.73 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.69 | -0.84 | -1.01 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.22 | 0.01 | 0.23 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.08 | -0.72 | -0.51 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | -0.13 | -0.51 | 0.30 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -0.17 | -0.05 | 0.55 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.12 | -0.04 | 0.47 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.89 | 6.80 | 6.26 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.04 | 2.67 | 3.91 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.70 | -2.29 | -0.45 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -6.58 | -7.32 | -4.23 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.36 | 0.68 | 3.45 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 1.33 | 1.87 | 0.36 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.81 | 2.43 | -0.74 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.07 | 1.05 | -4.07 |
| MD | 0.34 | 0.33 | 0.40 | |||||
| MAD | 1.42 | 1.64 | 1.69 | |||||
| RMSD | 2.42 | 2.59 | 2.42 | |||||