Density functional: OPBE
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 | E1 | P1 | -1 | 1 | 1.49 | -4.45 | -4.19 | -4.76 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -9.13 | -10.12 | -9.88 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -6.79 | -7.63 | -6.67 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.39 | -0.02 | -0.13 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -1.51 | -0.54 | -0.25 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 1.44 | 0.56 | 0.89 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -6.98 | -7.89 | -7.48 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -2.80 | -2.25 | 0.21 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.60 | 1.98 | 2.17 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -4.66 | -1.44 | -0.62 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -15.64 | -3.44 | -1.07 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | -0.59 | -3.15 | -3.71 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 4.02 | 2.40 | 3.29 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.82 | 0.59 | 0.30 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.08 | 0.26 | 0.08 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -7.10 | -7.62 | -7.10 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -2.59 | -1.02 | -1.11 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -2.76 | -2.88 | -1.46 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.57 | -0.47 | -0.59 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -1.26 | -1.59 | -1.41 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.25 | -0.39 | -0.51 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.34 | -0.13 | 0.66 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.19 | 0.12 | 0.27 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | 0.46 | 0.27 | 1.18 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -4.96 | -5.39 | -4.37 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | 1.52 | 0.45 | 1.85 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -4.02 | -1.81 | -1.07 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -3.15 | -4.22 | -3.30 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | 3.37 | 4.25 | 5.30 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | 0.22 | -0.61 | -0.69 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | 4.13 | 6.13 | 7.82 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -0.29 | 1.15 | 2.35 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 6.15 | 3.09 | 3.34 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 2.13 | 2.24 | 2.97 |
| MD | -1.56 | -1.27 | -0.69 | |||||
| MAD | 3.16 | 2.65 | 2.61 | |||||
| RMSD | 4.51 | 3.73 | 3.68 | |||||