Density functional: SCAN
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 | -0.24 | -0.26 | -0.24 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.31 | -0.32 | -0.34 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.03 | -0.04 | -0.01 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 2.04 | 2.05 | 2.07 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 2.19 | 2.20 | 2.22 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.79 | 0.76 | 0.81 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.30 | -1.12 | -1.15 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.28 | 0.32 | 0.31 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.07 | -0.06 | -0.12 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.68 | 0.64 | 0.65 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.97 | 0.93 | 0.97 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.76 | 0.69 | 0.72 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 7.69 | 7.66 | 7.63 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.54 | 3.53 | 3.51 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.35 | -0.31 | -0.39 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -2.38 | -2.46 | -2.40 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 1.98 | 1.91 | 1.98 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.76 | -1.73 | -1.77 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.21 | 1.13 | 1.16 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.40 | -1.47 | -1.47 |
| MD | 0.71 | 0.70 | 0.71 | |||||
| MAD | 1.50 | 1.48 | 1.50 | |||||
| RMSD | 2.25 | 2.24 | 2.24 | |||||