Density functional: mPW1PW91
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 | -3.06 | -3.03 | -3.16 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.50 | -3.63 | -3.60 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -2.70 | -2.67 | -2.54 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.12 | -0.05 | -0.11 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.84 | -0.41 | -0.39 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.90 | 0.55 | 0.70 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -1.70 | -1.83 | -1.75 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -1.19 | -1.04 | -0.41 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.64 | 1.34 | 1.39 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.64 | -1.23 | -1.20 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -7.82 | -3.05 | -2.48 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 5.01 | 4.38 | 4.24 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 3.05 | 2.22 | 2.30 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -0.46 | -0.54 | -0.59 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.45 | -0.29 | -0.37 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -2.50 | -2.49 | -2.40 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -1.73 | -1.14 | -1.25 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -0.26 | -0.55 | -0.06 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.16 | -0.14 | -0.17 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 0.17 | 0.08 | 0.13 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.01 | -0.13 | -0.12 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.07 | 0.02 | 0.26 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.38 | -0.20 | -0.18 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -0.50 | -0.44 | -0.35 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -1.47 | -1.40 | -1.27 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | 0.40 | 0.27 | 0.47 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -1.51 | -0.94 | -0.82 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -1.21 | -1.18 | -1.09 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | 1.19 | 1.14 | 1.45 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | 0.13 | -0.07 | -0.18 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | 1.41 | 1.81 | 2.34 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | 1.26 | 1.14 | 1.71 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 2.67 | 1.33 | 1.50 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 1.06 | 1.09 | 1.25 |
| MD | -0.45 | -0.33 | -0.20 | |||||
| MAD | 1.56 | 1.23 | 1.24 | |||||
| RMSD | 2.23 | 1.65 | 1.65 | |||||