Density functional: revTPSSh
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 | -0.38 | -0.32 | -0.41 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.48 | -0.42 | -0.60 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.13 | -0.05 | -0.05 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.81 | 1.92 | 1.94 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.95 | 2.05 | 2.07 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.84 | 0.60 | 0.95 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.40 | -0.83 | -0.90 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.07 | 0.01 | 0.09 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.26 | -0.53 | -0.49 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.22 | 1.01 | 1.16 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.25 | 1.26 | 1.31 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.25 | 1.10 | 1.16 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 4.61 | 4.55 | 4.43 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 1.47 | 1.29 | 1.47 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.21 | -0.47 | -0.04 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -3.28 | -3.69 | -3.08 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 2.25 | 2.33 | 2.54 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.68 | -1.42 | -1.79 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.45 | 1.66 | 1.16 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 0.52 | 0.94 | 0.05 |
| MD | 0.56 | 0.55 | 0.55 | |||||
| MAD | 1.33 | 1.32 | 1.28 | |||||
| RMSD | 1.72 | 1.74 | 1.69 | |||||