Density functional: B2GPPLYP
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 | 0.11 | 0.14 | 0.06 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | 1.10 | 1.03 | 1.05 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | 0.25 | 0.25 | 0.33 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.14 | 0.09 | 0.05 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.35 | -0.18 | -0.16 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.28 | 0.14 | 0.21 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 1.49 | 1.41 | 1.47 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -1.05 | -1.00 | -0.70 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 0.78 | 0.68 | 0.69 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -1.05 | -0.44 | -0.43 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -3.30 | -1.29 | -1.06 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 6.58 | 6.30 | 6.26 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 3.19 | 2.80 | 2.92 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.24 | 0.19 | 0.19 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.42 | -0.35 | -0.39 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | 0.65 | 0.65 | 0.70 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -0.72 | -0.47 | -0.52 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | 0.16 | 0.02 | 0.25 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.13 | -0.11 | -0.13 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 0.42 | 0.38 | 0.41 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | 0.09 | 0.03 | 0.04 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.94 | -0.92 | -0.77 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.31 | -0.24 | -0.21 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -0.69 | -0.67 | -0.63 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | 1.06 | 1.06 | 1.14 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -0.34 | -0.44 | -0.30 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -0.32 | -0.05 | -0.04 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 1.36 | 1.33 | 1.42 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -1.11 | -1.12 | -0.99 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.13 | -0.22 | -0.26 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -0.95 | -0.78 | -0.56 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -0.87 | -0.91 | -0.68 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 0.57 | -0.02 | 0.04 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | -0.02 | -0.01 | 0.07 |
| MD | 0.17 | 0.21 | 0.28 | |||||
| MAD | 0.92 | 0.76 | 0.74 | |||||
| RMSD | 1.54 | 1.35 | 1.34 | |||||