Density functional: BLYP
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 | -1.96 | -1.93 | -2.06 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | 0.75 | 0.63 | 0.62 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | 0.76 | 0.79 | 0.90 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.21 | 0.07 | 0.01 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.67 | -0.28 | -0.24 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.42 | 0.11 | 0.24 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 2.77 | 2.66 | 2.69 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -1.16 | -1.06 | -0.36 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 0.84 | 0.59 | 0.63 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.64 | -1.35 | -1.25 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -8.55 | -4.18 | -3.53 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 10.18 | 9.64 | 9.38 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.60 | 1.80 | 2.00 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -2.14 | -2.22 | -2.26 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.77 | -0.63 | -0.69 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | 1.29 | 1.30 | 1.37 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -1.56 | -1.04 | -1.08 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | 0.82 | 0.54 | 1.04 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | 0.38 | 0.41 | 0.37 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 1.49 | 1.40 | 1.44 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | 0.09 | -0.02 | -0.02 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.84 | -0.77 | -0.51 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.62 | -0.46 | -0.42 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -1.41 | -1.37 | -1.25 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | 1.78 | 1.82 | 1.98 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -0.46 | -0.62 | -0.38 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | 0.75 | 1.27 | 1.46 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 1.15 | 1.14 | 1.24 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -1.16 | -1.23 | -0.84 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | 0.53 | 0.33 | 0.24 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -1.75 | -1.43 | -0.80 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -0.44 | -0.54 | 0.06 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 1.66 | 0.40 | 0.56 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | -0.46 | -0.43 | -0.27 |
| MD | 0.06 | 0.16 | 0.30 | |||||
| MAD | 1.62 | 1.31 | 1.24 | |||||
| RMSD | 2.63 | 2.12 | 2.05 | |||||