Density functional: MPW1KCIS
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 | -0.21 | -0.44 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.47 | -0.34 | -0.71 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.05 | 0.11 | 0.11 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.64 | 1.79 | 1.84 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.74 | 1.90 | 1.94 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.72 | 0.33 | 0.96 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.97 | -1.25 | -1.30 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.26 | 0.09 | 0.24 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.11 | -0.41 | -0.28 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.41 | 0.09 | 0.44 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.33 | 0.43 | 0.55 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.44 | 0.31 | 0.43 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.36 | 6.28 | 6.03 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.44 | 3.13 | 3.64 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.11 | -1.20 | -0.06 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -3.52 | -4.13 | -2.41 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.84 | -0.56 | 0.44 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -0.73 | -0.27 | -1.00 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.49 | 2.00 | 0.62 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.12 | -0.19 | -2.42 |
| MD | 0.40 | 0.39 | 0.43 | |||||
| MAD | 1.31 | 1.25 | 1.29 | |||||
| RMSD | 2.00 | 2.02 | 1.93 | |||||