Density functional: XLYP
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 | -4.40 | -4.31 | -4.68 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | 1.79 | 1.42 | 1.37 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | 4.26 | 4.10 | 4.52 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.21 | 0.02 | -0.11 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -1.04 | -0.44 | -0.17 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.68 | 0.12 | 0.43 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 7.35 | 6.99 | 7.04 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -4.48 | -4.19 | -2.52 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.07 | 1.68 | 1.83 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -3.47 | -1.43 | -0.69 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -10.87 | -3.86 | -1.63 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 13.93 | 12.65 | 12.00 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 0.95 | -0.19 | 0.51 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -0.45 | -0.58 | -0.63 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -1.13 | -0.85 | -0.95 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | 4.87 | 4.71 | 4.96 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -3.99 | -2.98 | -2.99 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -1.03 | -1.40 | -0.54 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -1.03 | -0.96 | -1.05 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -0.75 | -0.92 | -0.85 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | 0.00 | -0.15 | -0.22 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -1.35 | -1.19 | -0.47 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -1.22 | -0.95 | -0.76 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -2.31 | -2.22 | -1.92 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | 3.02 | 2.94 | 3.40 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -2.37 | -2.76 | -2.10 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -10.71 | -9.47 | -9.14 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 4.31 | 3.98 | 4.39 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -8.11 | -7.93 | -7.05 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.99 | -1.37 | -1.46 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -7.98 | -7.05 | -5.85 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -7.71 | -7.38 | -6.48 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 1.14 | -0.55 | -1.10 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | -0.03 | -0.03 | 0.42 |
| MD | -0.91 | -0.72 | -0.37 | |||||
| MAD | 3.53 | 2.99 | 2.77 | |||||
| RMSD | 4.96 | 4.26 | 3.99 | |||||