Density functional: OLYP
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 | -4.44 | -4.16 | -4.81 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -4.27 | -5.22 | -5.12 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -1.56 | -2.55 | -1.45 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.45 | 0.02 | -0.04 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -1.42 | -0.51 | -0.20 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 1.04 | 0.24 | 0.56 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 0.05 | -0.78 | -0.48 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -4.51 | -3.73 | -1.20 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.34 | 1.73 | 2.00 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -4.69 | -1.77 | -0.75 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -16.14 | -4.48 | -1.94 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 7.11 | 4.63 | 3.86 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.88 | 1.54 | 2.63 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.07 | -0.19 | -0.47 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.56 | -0.29 | -0.46 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -1.49 | -2.07 | -1.51 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -3.41 | -2.03 | -2.01 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -2.53 | -2.05 | -0.97 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.75 | -0.73 | -0.77 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -0.99 | -1.29 | -1.14 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.16 | -0.24 | -0.40 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -1.06 | -0.91 | -0.01 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.67 | -0.42 | -0.24 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -0.84 | -1.03 | -0.10 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -1.00 | -1.36 | -0.41 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -0.18 | -1.24 | 0.24 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -6.95 | -4.81 | -3.90 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 0.89 | -0.14 | 0.65 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -2.61 | -1.33 | -0.35 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.14 | -0.99 | -1.05 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -2.25 | 0.09 | 1.61 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -5.13 | -3.26 | -2.17 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 4.65 | 1.89 | 1.96 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.86 | 1.02 | 1.80 |
| MD | -1.39 | -1.07 | -0.49 | |||||
| MAD | 2.59 | 1.73 | 1.39 | |||||
| RMSD | 4.01 | 2.29 | 1.92 | |||||