Density functional: HCTH
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 | -4.25 | -4.15 | -4.85 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -5.61 | -5.88 | -6.81 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -2.87 | -2.90 | -2.80 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.35 | 0.17 | 0.12 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -1.19 | -0.54 | -0.22 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 1.09 | 0.54 | 0.92 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 0.90 | 0.57 | -0.11 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -6.80 | -6.54 | -3.39 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.44 | 2.07 | 2.46 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -3.71 | -1.53 | -0.61 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -13.63 | -6.71 | -3.82 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 9.75 | 8.60 | 6.39 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.73 | 1.39 | 3.77 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.75 | 0.59 | 0.73 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.43 | -0.16 | -0.15 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -2.42 | -2.47 | -2.65 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -2.83 | -1.85 | -1.45 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -2.84 | -3.33 | -1.92 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.65 | -0.58 | -0.69 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -0.93 | -1.09 | -1.04 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.12 | -0.31 | -0.31 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.30 | -0.21 | 1.10 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.47 | -0.24 | 0.13 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -0.51 | -0.42 | 0.32 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -1.28 | -1.28 | -0.85 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | 0.30 | -0.05 | 1.12 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -4.76 | -3.69 | -2.11 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 2.39 | 2.23 | 1.96 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -4.09 | -4.04 | -1.56 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | 0.02 | -0.30 | -0.29 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -3.23 | -2.51 | 0.18 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -5.60 | -5.67 | -3.41 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 4.49 | 2.47 | 2.38 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 1.31 | 1.35 | 2.03 |
| MD | -1.24 | -1.07 | -0.45 | |||||
| MAD | 2.80 | 2.25 | 1.84 | |||||
| RMSD | 4.02 | 3.15 | 2.53 | |||||