Density functional: revTPSS0
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 | -0.28 | -0.23 | -0.31 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.22 | -0.18 | -0.32 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | 0.00 | 0.08 | 0.07 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.69 | 1.78 | 1.79 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.79 | 1.88 | 1.89 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.52 | 0.33 | 0.61 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.22 | -0.68 | -0.72 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.07 | 0.04 | 0.10 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.04 | -0.28 | -0.24 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.02 | 0.81 | 0.94 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.81 | 0.82 | 0.85 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.02 | 0.87 | 0.93 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 4.25 | 4.19 | 4.10 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 1.65 | 1.48 | 1.66 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.50 | -0.10 | 0.29 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -0.03 | -0.42 | 0.16 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 2.32 | 2.36 | 2.59 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.47 | -1.24 | -1.54 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.82 | 1.99 | 1.53 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 1.81 | 2.16 | 1.37 |
| MD | 0.80 | 0.78 | 0.79 | |||||
| MAD | 1.13 | 1.10 | 1.10 | |||||
| RMSD | 1.51 | 1.50 | 1.47 | |||||