Density functional: O3LYP
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 | -0.35 | -0.24 | -0.40 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.57 | -0.48 | -0.74 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.01 | 0.11 | 0.09 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.99 | 2.12 | 2.13 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 2.12 | 2.25 | 2.27 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.34 | 1.00 | 1.47 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.55 | -1.87 | -1.89 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.38 | 0.27 | 0.39 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.36 | -0.04 | 0.05 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.29 | 1.03 | 1.23 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.30 | 1.33 | 1.39 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.29 | 1.13 | 1.20 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.91 | 6.83 | 6.69 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 4.44 | 4.19 | 4.53 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 1.14 | 0.16 | 0.88 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -1.82 | -2.33 | -1.23 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.54 | 0.71 | 1.27 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -3.22 | -2.85 | -3.35 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.83 | 2.18 | 1.26 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.61 | -0.93 | -2.42 |
| MD | 0.74 | 0.73 | 0.74 | |||||
| MAD | 1.75 | 1.60 | 1.74 | |||||
| RMSD | 2.36 | 2.26 | 2.33 | |||||