Density functional: PBEhPBE
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 | -4.45 | -4.41 | -4.54 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.76 | -3.88 | -3.80 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -1.61 | -1.60 | -1.45 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.03 | -0.07 | -0.14 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.84 | -0.51 | -0.51 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 1.08 | 0.80 | 0.96 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 0.17 | 0.04 | 0.19 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -3.14 | -3.04 | -2.58 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.36 | 2.17 | 2.20 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.18 | -1.07 | -1.13 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -6.59 | -2.84 | -2.60 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 6.48 | 5.96 | 6.01 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 1.72 | 1.00 | 1.10 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.56 | 0.48 | 0.48 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.56 | -0.43 | -0.52 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -1.19 | -1.20 | -1.09 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -2.82 | -2.34 | -2.50 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -1.26 | -1.51 | -1.13 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.84 | -0.80 | -0.85 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -1.05 | -1.13 | -1.08 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.05 | -0.15 | -0.13 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.02 | 0.02 | 0.27 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.64 | -0.51 | -0.46 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -0.82 | -0.78 | -0.74 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -1.13 | -1.13 | -0.99 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -0.47 | -0.65 | -0.42 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -7.00 | -6.50 | -6.59 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 0.55 | 0.49 | 0.67 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -2.38 | -2.40 | -2.25 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.73 | -0.90 | -0.95 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -1.58 | -1.27 | -0.99 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -1.88 | -1.95 | -1.62 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 1.85 | 0.75 | 0.88 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 1.74 | 1.75 | 1.88 |
| MD | -0.90 | -0.81 | -0.72 | |||||
| MAD | 1.87 | 1.60 | 1.58 | |||||
| RMSD | 2.61 | 2.24 | 2.21 | |||||