Density functional: B1LYP
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 | -3.10 | -3.04 | -3.25 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | 1.04 | 0.86 | 0.88 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | 2.18 | 2.20 | 2.40 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.23 | 0.05 | -0.05 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.88 | -0.38 | -0.28 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.58 | 0.17 | 0.35 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 4.66 | 4.49 | 4.58 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -2.74 | -2.59 | -1.63 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.42 | 1.10 | 1.14 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -3.08 | -1.39 | -1.16 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -9.63 | -4.00 | -2.74 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 11.90 | 11.15 | 10.84 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.21 | 1.16 | 1.31 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -1.26 | -1.36 | -1.41 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.91 | -0.72 | -0.80 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | 2.66 | 2.66 | 2.79 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -2.66 | -1.96 | -2.01 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -0.12 | -0.49 | 0.15 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.34 | -0.29 | -0.36 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 0.36 | 0.24 | 0.30 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | 0.07 | -0.07 | -0.08 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.99 | -0.91 | -0.49 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.86 | -0.66 | -0.57 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -1.72 | -1.67 | -1.52 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | 2.12 | 2.15 | 2.38 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -1.18 | -1.40 | -1.07 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -4.53 | -3.81 | -3.62 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 2.44 | 2.40 | 2.59 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -4.20 | -4.26 | -3.79 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.13 | -0.38 | -0.52 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -4.46 | -4.01 | -3.20 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -3.59 | -3.70 | -2.96 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 1.57 | -0.06 | -0.03 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | -0.21 | -0.17 | 0.06 |
| MD | -0.39 | -0.26 | -0.05 | |||||
| MAD | 2.35 | 1.94 | 1.80 | |||||
| RMSD | 3.44 | 2.87 | 2.70 | |||||