Density functional: MPWB1K
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 | -0.15 | -0.07 | -0.17 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | 0.03 | 0.08 | -0.04 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | 0.23 | 0.30 | 0.26 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.50 | 1.57 | 1.55 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.55 | 1.62 | 1.61 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.24 | 0.05 | 0.27 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -0.79 | -0.43 | -0.45 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.02 | -0.05 | 0.05 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.06 | -0.17 | -0.04 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.88 | 0.72 | 0.82 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.72 | 0.75 | 0.72 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.99 | 0.92 | 0.92 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.02 | 4.98 | 4.93 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.45 | 3.30 | 3.46 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.16 | -0.43 | 0.07 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | 3.06 | 2.78 | 3.14 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.42 | 0.55 | 0.56 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.28 | -1.07 | -1.31 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.87 | 2.10 | 1.69 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 2.23 | 2.66 | 1.97 |
| MD | 1.01 | 1.01 | 1.00 | |||||
| MAD | 1.23 | 1.23 | 1.20 | |||||
| RMSD | 1.80 | 1.79 | 1.77 | |||||