Density functional: X3LYP
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 | -1.87 | -1.52 | -1.74 |
| 2 | E3 | P1 | E1 | P3 | -1 | -1 | 1 | 1 | 2.0 | -4.45 | -4.00 | -4.02 |
| 3 | E4 | P1 | E1 | P4 | -1 | -1 | 1 | 1 | 6.9 | -0.86 | -0.55 | -0.68 |
| 4 | E5 | P1 | E1 | P5 | -1 | -1 | 1 | 1 | -0.7 | -2.46 | -1.67 | -2.09 |
| 5 | E6 | P1 | E1 | P6 | -1 | -1 | 1 | 1 | 0.1 | -1.32 | -0.74 | -1.14 |
| 6 | E7 | P1 | E1 | P7 | -1 | -1 | 1 | 1 | 1.4 | -1.22 | -0.71 | -1.08 |
| 7 | E8 | P1 | E1 | P8 | -1 | -1 | 1 | 1 | -3.0 | -2.22 | -1.77 | -2.05 |
| 8 | E9 | P1 | E1 | P9 | -1 | -1 | 1 | 1 | -1.5 | -1.10 | -0.70 | -0.98 |
| 9 | E10 | P1 | E1 | P10 | -1 | -1 | 1 | 1 | -2.0 | -1.14 | -0.76 | -1.01 |
| 10 | E11 | P1 | E1 | P11 | -1 | -1 | 1 | 1 | -17.7 | -2.10 | -1.83 | -1.98 |
| 11 | E12 | P1 | E1 | P12 | -1 | -1 | 1 | 1 | -10.1 | -1.95 | -1.68 | -1.85 |
| 12 | E13 | P1 | E1 | P13 | -1 | -1 | 1 | 1 | -8.4 | -2.53 | -2.36 | -2.44 |
| 13 | E15 | P1 | E1 | P15 | -1 | -1 | 1 | 1 | -6.4 | -1.44 | -1.12 | -1.30 |
| 14 | E16 | P1 | E1 | P16 | -1 | -1 | 1 | 1 | -6.5 | -1.48 | -1.15 | -1.34 |
| 15 | E17 | P1 | E1 | P17 | -1 | -1 | 1 | 1 | -6.6 | -1.60 | -1.25 | -1.47 |
| 16 | E18 | P1 | E1 | P18 | -1 | -1 | 1 | 1 | -6.5 | -1.54 | -1.20 | -1.41 |
| 17 | E19 | P1 | E1 | P19 | -1 | -1 | 1 | 1 | -3.1 | -1.16 | -0.70 | -0.97 |
| 18 | E20 | P1 | E1 | P20 | -1 | -1 | 1 | 1 | -3.8 | -0.86 | -0.76 | -0.85 |
| 19 | E21 | P1 | E1 | P21 | -1 | -1 | 1 | 1 | -12.5 | -1.70 | -1.44 | -1.62 |
| 20 | E22 | P1 | E1 | P22 | -1 | -1 | 1 | 1 | 4.7 | -0.74 | -0.43 | -0.64 |
| 21 | E23 | P1 | E1 | P23 | -1 | -1 | 1 | 1 | -13.1 | -2.00 | -1.60 | -1.84 |
| 22 | E24 | P1 | E1 | P24 | -1 | -1 | 1 | 1 | -11.2 | -1.98 | -1.72 | -1.87 |
| 23 | E25 | P1 | E1 | P25 | -1 | -1 | 1 | 1 | -8.9 | -2.55 | -2.20 | -2.43 |
| 24 | E26 | P1 | E1 | P26 | -1 | -1 | 1 | 1 | -13.3 | -2.15 | -1.57 | -1.89 |
| 25 | E27 | P1 | E1 | P27 | -1 | -1 | 1 | 1 | -3.5 | -1.63 | -1.24 | -1.51 |
| 26 | E28 | P1 | E1 | P28 | -1 | -1 | 1 | 1 | -3.8 | -1.22 | -0.87 | -1.09 |
| 27 | E29 | P1 | E1 | P29 | -1 | -1 | 1 | 1 | -2.9 | -1.47 | -1.19 | -1.33 |
| 28 | E30 | P1 | E1 | P30 | -1 | -1 | 1 | 1 | -6.0 | -1.46 | -1.08 | -1.35 |
| 29 | E31 | P1 | E1 | P31 | -1 | -1 | 1 | 1 | -6.4 | -1.72 | -1.22 | -1.55 |
| 30 | E32 | P1 | E1 | P32 | -1 | -1 | 1 | 1 | -4.3 | -1.22 | -1.08 | -1.17 |
| 31 | E33 | P1 | E1 | P33 | -1 | -1 | 1 | 1 | 0.6 | -0.80 | -0.65 | -0.62 |
| 32 | E34 | P1 | E1 | P34 | -1 | -1 | 1 | 1 | -11.5 | -1.30 | -1.08 | -1.14 |
| 33 | E35 | P1 | E1 | P35 | -1 | -1 | 1 | 1 | -9.1 | -1.33 | -1.04 | -1.14 |
| 34 | E36 | P1 | E1 | P36 | -1 | -1 | 1 | 1 | 2.4 | -0.76 | -0.52 | -0.60 |
| 35 | E37 | P1 | E1 | P37 | -1 | -1 | 1 | 1 | -10.1 | -1.11 | -0.94 | -0.98 |
| 36 | E38 | P1 | E1 | P38 | -1 | -1 | 1 | 1 | -0.4 | -1.05 | -0.57 | -0.80 |
| 37 | E39 | P1 | E1 | P39 | -1 | -1 | 1 | 1 | -3.5 | -1.30 | -0.86 | -1.03 |
| 38 | E40 | P1 | E1 | P40 | -1 | -1 | 1 | 1 | -23.1 | -4.50 | -4.07 | -4.33 |
| 39 | E41 | P1 | E1 | P41 | -1 | -1 | 1 | 1 | -25.1 | -3.68 | -3.10 | -3.45 |
| 40 | E42 | P1 | E1 | P42 | -1 | -1 | 1 | 1 | -26.4 | -4.22 | -3.62 | -4.01 |
| 41 | E43 | P1 | E1 | P43 | -1 | -1 | 1 | 1 | -13.1 | -2.99 | -2.83 | -2.91 |
| 42 | E44 | P1 | E1 | P44 | -1 | -1 | 1 | 1 | -6.7 | -3.33 | -2.13 | -2.86 |
| 43 | E45 | P1 | E1 | P45 | -1 | -1 | 1 | 1 | -2.3 | -1.36 | -0.71 | -1.08 |
| MD | -1.83 | -1.45 | -1.67 | |||||||||
| MAD | 1.83 | 1.45 | 1.67 | |||||||||
| RMSD | 2.07 | 1.70 | 1.90 | |||||||||