Density functional: TPSS1KCIS
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 | -0.42 | -0.27 | -0.48 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.53 | -0.41 | -0.74 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.18 | -0.03 | -0.06 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.56 | 1.70 | 1.72 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.68 | 1.82 | 1.84 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.77 | 0.42 | 0.94 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.84 | -1.19 | -1.20 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.11 | -0.04 | 0.10 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.01 | -0.46 | -0.31 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.47 | 0.18 | 0.46 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.35 | 0.44 | 0.49 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.49 | 0.37 | 0.45 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.32 | 5.25 | 5.06 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.30 | 2.01 | 2.46 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.34 | -0.86 | 0.21 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -3.78 | -4.33 | -2.79 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.13 | 0.38 | 1.27 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -0.89 | -0.47 | -1.06 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.69 | 1.15 | -0.08 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.57 | 0.27 | -1.67 |
| MD | 0.30 | 0.30 | 0.33 | |||||
| MAD | 1.12 | 1.10 | 1.17 | |||||
| RMSD | 1.73 | 1.75 | 1.66 | |||||