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 | E1 | P1 | -1 | 1 | 1.49 | -3.28 | -3.26 | -3.41 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | 0.54 | 0.43 | 0.42 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | 1.77 | 1.76 | 1.95 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.18 | 0.05 | -0.05 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.82 | -0.41 | -0.32 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.63 | 0.25 | 0.44 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 4.15 | 3.92 | 4.09 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -2.63 | -2.28 | -1.73 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.53 | 1.22 | 1.29 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.80 | -1.47 | -1.23 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -8.74 | -4.23 | -3.02 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 11.31 | 10.48 | 10.45 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.16 | 1.42 | 1.41 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -1.08 | -1.18 | -1.21 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.89 | -0.64 | -0.80 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | 2.24 | 2.19 | 2.35 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -2.62 | -1.93 | -2.10 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -0.15 | -0.38 | 0.08 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.42 | -0.40 | -0.43 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 0.29 | 0.21 | 0.24 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | 0.07 | -0.07 | -0.05 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.69 | -0.59 | -0.29 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.85 | -0.65 | -0.61 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -1.62 | -1.42 | -1.46 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | 1.73 | 1.82 | 1.95 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -1.06 | -1.17 | -0.97 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -4.54 | -3.82 | -3.80 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 2.12 | 2.10 | 2.24 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -3.95 | -3.84 | -3.63 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.23 | -0.40 | -0.55 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -4.05 | -3.37 | -3.03 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -2.95 | -2.97 | -2.45 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 1.45 | 0.43 | 0.14 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.12 | 0.10 | 0.34 |
| MD | -0.38 | -0.24 | -0.11 | |||||
| MAD | 2.17 | 1.79 | 1.72 | |||||
| RMSD | 3.20 | 2.66 | 2.58 | |||||