Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | E1 | P1 | -1 | 1 | 1.49 | -4.13 | -4.44 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -2.02 | -1.77 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | 0.91 | 1.42 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.03 | -0.07 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.51 | -0.40 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.32 | 0.57 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 4.38 | 4.66 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -5.03 | -3.63 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.87 | 1.94 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -1.43 | -1.20 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -3.65 | -2.85 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 10.65 | 10.53 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 0.52 | 0.97 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -0.75 | -0.92 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.67 | -0.81 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | 1.32 | 1.64 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -2.37 | -2.58 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -1.61 | -0.64 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.61 | -0.73 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -1.03 | -0.88 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.18 | -0.23 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.84 | -0.46 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.74 | -0.70 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -1.82 | -1.33 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | 0.48 | 1.12 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -2.09 | -1.27 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -6.01 | -5.87 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 2.53 | 3.19 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -5.95 | -5.34 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -1.25 | -1.28 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -4.70 | -3.73 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -5.59 | -4.98 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 0.37 | 0.67 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.51 | 0.91 |
| MD | -0.86 | -0.54 | |||||
| MAD | 2.26 | 2.17 | |||||
| RMSD | 3.23 | 3.06 | |||||