Density functional: B3LYP
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 | -3.34 | -3.31 | -3.47 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | 0.59 | 0.44 | 0.41 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | 1.87 | 1.90 | 2.03 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.19 | 0.00 | -0.07 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.89 | -0.40 | -0.33 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.68 | 0.28 | 0.42 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 4.34 | 4.18 | 4.23 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -2.87 | -2.67 | -1.83 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.62 | 1.28 | 1.33 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -3.00 | -1.36 | -1.20 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -9.50 | -4.04 | -2.97 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 11.53 | 10.77 | 10.46 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.13 | 1.18 | 1.32 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -1.00 | -1.09 | -1.17 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.89 | -0.70 | -0.78 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | 2.36 | 2.37 | 2.45 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -2.76 | -2.07 | -2.13 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -0.27 | -0.60 | 0.03 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.48 | -0.45 | -0.49 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 0.22 | 0.11 | 0.16 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | 0.05 | -0.09 | -0.08 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.81 | -0.70 | -0.40 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.86 | -0.66 | -0.62 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -1.66 | -1.58 | -1.43 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | 1.77 | 1.84 | 2.02 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -1.18 | -1.33 | -1.08 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -5.04 | -4.37 | -4.08 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 2.28 | 2.30 | 2.38 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -4.29 | -4.32 | -3.85 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.25 | -0.48 | -0.64 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -4.44 | -3.94 | -3.17 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -3.53 | -3.67 | -2.86 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 1.58 | 0.06 | 0.20 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.09 | 0.12 | 0.33 |
| MD | -0.46 | -0.32 | -0.14 | |||||
| MAD | 2.31 | 1.90 | 1.78 | |||||
| RMSD | 3.39 | 2.82 | 2.64 | |||||