Density functional: rPW86PBE
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 | -4.24 | -4.24 | -4.31 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -1.16 | -1.24 | -1.24 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | 1.11 | 1.15 | 1.22 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.02 | -0.12 | -0.15 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.91 | -0.59 | -0.57 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.89 | 0.63 | 0.71 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 4.46 | 4.37 | 4.42 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -4.64 | -4.46 | -4.06 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.22 | 1.96 | 2.01 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.78 | -1.71 | -1.67 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -7.78 | -4.14 | -3.58 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 11.33 | 10.83 | 10.73 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 1.00 | 0.43 | 0.43 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.82 | 0.77 | 0.71 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.80 | -0.67 | -0.73 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | 1.85 | 1.87 | 1.92 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -3.26 | -2.81 | -2.88 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -1.16 | -1.35 | -1.00 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.94 | -0.93 | -0.95 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -1.14 | -1.20 | -1.17 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.02 | -0.12 | -0.10 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.75 | -0.66 | -0.53 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.82 | -0.67 | -0.67 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -1.51 | -1.43 | -1.38 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | 1.07 | 1.17 | 1.23 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -1.55 | -1.58 | -1.50 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -9.26 | -8.86 | -8.71 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 3.26 | 3.34 | 3.34 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -5.91 | -5.93 | -5.71 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.87 | -1.00 | -1.12 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -5.31 | -4.95 | -4.58 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -5.67 | -5.80 | -5.31 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 1.23 | 0.27 | 0.37 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.78 | 0.80 | 0.91 |
| MD | -0.90 | -0.79 | -0.70 | |||||
| MAD | 2.66 | 2.41 | 2.35 | |||||
| RMSD | 3.78 | 3.47 | 3.37 | |||||