Density functional: M11L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | A0 | A1 | -1 | 1 | 1.61 | -0.37 | -0.29 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.57 | -0.51 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | 0.42 | 0.50 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 2.61 | 2.69 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 2.73 | 2.80 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.86 | 0.67 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.69 | -1.35 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.07 | -0.01 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.81 | -1.07 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 2.15 | 2.00 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.93 | 1.98 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 2.37 | 2.30 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 7.40 | 7.36 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 4.49 | 4.34 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.38 | -1.02 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -0.80 | -1.10 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 5.45 | 5.58 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 1.34 | 1.56 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 4.45 | 4.70 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 5.84 | 6.29 |
| MD | 1.87 | 1.87 | |||||
| MAD | 2.34 | 2.41 | |||||
| RMSD | 3.12 | 3.18 | |||||