Density functional: mPWLYP
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 | E2 | P1 | E1 | P2 | -1 | -1 | 1 | 1 | -15.3 | -3.40 | -3.12 | -3.23 |
| 2 | E3 | P1 | E1 | P3 | -1 | -1 | 1 | 1 | 2.0 | -7.60 | -7.25 | -7.26 |
| 3 | E4 | P1 | E1 | P4 | -1 | -1 | 1 | 1 | 6.9 | -2.33 | -2.09 | -2.19 |
| 4 | E5 | P1 | E1 | P5 | -1 | -1 | 1 | 1 | -0.7 | -4.35 | -3.69 | -4.00 |
| 5 | E6 | P1 | E1 | P6 | -1 | -1 | 1 | 1 | 0.1 | -2.34 | -1.91 | -2.15 |
| 6 | E7 | P1 | E1 | P7 | -1 | -1 | 1 | 1 | 1.4 | -2.23 | -1.84 | -2.08 |
| 7 | E8 | P1 | E1 | P8 | -1 | -1 | 1 | 1 | -3.0 | -3.90 | -3.57 | -3.73 |
| 8 | E9 | P1 | E1 | P9 | -1 | -1 | 1 | 1 | -1.5 | -2.04 | -1.77 | -1.91 |
| 9 | E10 | P1 | E1 | P10 | -1 | -1 | 1 | 1 | -2.0 | -1.76 | -1.48 | -1.62 |
| 10 | E11 | P1 | E1 | P11 | -1 | -1 | 1 | 1 | -17.7 | -3.11 | -2.90 | -2.98 |
| 11 | E12 | P1 | E1 | P12 | -1 | -1 | 1 | 1 | -10.1 | -2.95 | -2.73 | -2.84 |
| 12 | E13 | P1 | E1 | P13 | -1 | -1 | 1 | 1 | -8.4 | -4.10 | -3.98 | -4.00 |
| 13 | E15 | P1 | E1 | P15 | -1 | -1 | 1 | 1 | -6.4 | -2.52 | -2.26 | -2.36 |
| 14 | E16 | P1 | E1 | P16 | -1 | -1 | 1 | 1 | -6.5 | -2.78 | -2.52 | -2.62 |
| 15 | E17 | P1 | E1 | P17 | -1 | -1 | 1 | 1 | -6.6 | -2.82 | -2.53 | -2.68 |
| 16 | E18 | P1 | E1 | P18 | -1 | -1 | 1 | 1 | -6.5 | -2.62 | -2.34 | -2.48 |
| 17 | E19 | P1 | E1 | P19 | -1 | -1 | 1 | 1 | -3.1 | -1.97 | -1.63 | -1.77 |
| 18 | E20 | P1 | E1 | P20 | -1 | -1 | 1 | 1 | -3.8 | -1.73 | -1.64 | -1.72 |
| 19 | E21 | P1 | E1 | P21 | -1 | -1 | 1 | 1 | -12.5 | -2.96 | -2.79 | -2.87 |
| 20 | E22 | P1 | E1 | P22 | -1 | -1 | 1 | 1 | 4.7 | -1.06 | -0.84 | -0.95 |
| 21 | E23 | P1 | E1 | P23 | -1 | -1 | 1 | 1 | -13.1 | -3.48 | -3.19 | -3.30 |
| 22 | E24 | P1 | E1 | P24 | -1 | -1 | 1 | 1 | -11.2 | -3.81 | -3.62 | -3.68 |
| 23 | E25 | P1 | E1 | P25 | -1 | -1 | 1 | 1 | -8.9 | -4.81 | -4.55 | -4.69 |
| 24 | E26 | P1 | E1 | P26 | -1 | -1 | 1 | 1 | -13.3 | -3.79 | -3.35 | -3.52 |
| 25 | E27 | P1 | E1 | P27 | -1 | -1 | 1 | 1 | -3.5 | -2.87 | -2.56 | -2.74 |
| 26 | E28 | P1 | E1 | P28 | -1 | -1 | 1 | 1 | -3.8 | -2.16 | -1.85 | -2.02 |
| 27 | E29 | P1 | E1 | P29 | -1 | -1 | 1 | 1 | -2.9 | -2.30 | -2.07 | -2.15 |
| 28 | E30 | P1 | E1 | P30 | -1 | -1 | 1 | 1 | -6.0 | -2.73 | -2.45 | -2.61 |
| 29 | E31 | P1 | E1 | P31 | -1 | -1 | 1 | 1 | -6.4 | -3.31 | -2.92 | -3.12 |
| 30 | E32 | P1 | E1 | P32 | -1 | -1 | 1 | 1 | -4.3 | -1.84 | -1.72 | -1.79 |
| 31 | E33 | P1 | E1 | P33 | -1 | -1 | 1 | 1 | 0.6 | -1.26 | -1.16 | -1.10 |
| 32 | E34 | P1 | E1 | P34 | -1 | -1 | 1 | 1 | -11.5 | -2.80 | -2.61 | -2.64 |
| 33 | E35 | P1 | E1 | P35 | -1 | -1 | 1 | 1 | -9.1 | -3.14 | -2.92 | -2.95 |
| 34 | E36 | P1 | E1 | P36 | -1 | -1 | 1 | 1 | 2.4 | -1.29 | -1.13 | -1.15 |
| 35 | E37 | P1 | E1 | P37 | -1 | -1 | 1 | 1 | -10.1 | -2.42 | -2.29 | -2.30 |
| 36 | E38 | P1 | E1 | P38 | -1 | -1 | 1 | 1 | -0.4 | -2.59 | -2.22 | -2.34 |
| 37 | E39 | P1 | E1 | P39 | -1 | -1 | 1 | 1 | -3.5 | -2.80 | -2.46 | -2.54 |
| 38 | E40 | P1 | E1 | P40 | -1 | -1 | 1 | 1 | -23.1 | -6.93 | -6.63 | -6.74 |
| 39 | E41 | P1 | E1 | P41 | -1 | -1 | 1 | 1 | -25.1 | -5.97 | -5.54 | -5.71 |
| 40 | E42 | P1 | E1 | P42 | -1 | -1 | 1 | 1 | -26.4 | -6.50 | -6.04 | -6.27 |
| 41 | E43 | P1 | E1 | P43 | -1 | -1 | 1 | 1 | -13.1 | -4.76 | -4.63 | -4.66 |
| 42 | E44 | P1 | E1 | P44 | -1 | -1 | 1 | 1 | -6.7 | -4.72 | -3.88 | -4.27 |
| 43 | E45 | P1 | E1 | P45 | -1 | -1 | 1 | 1 | -2.3 | -2.05 | -1.54 | -1.74 |
| MD | -3.18 | -2.89 | -3.01 | |||||||||
| MAD | 3.18 | 2.89 | 3.01 | |||||||||
| RMSD | 3.50 | 3.22 | 3.33 | |||||||||