Density functional: TPSSh
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 | -3.70 | -3.69 | -3.78 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.80 | -3.91 | -3.88 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -2.08 | -2.04 | -1.94 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.05 | -0.11 | -0.16 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.96 | -0.56 | -0.56 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.77 | 0.45 | 0.57 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -0.35 | -0.48 | -0.38 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -3.04 | -2.83 | -2.38 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.92 | 1.62 | 1.68 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.93 | -1.61 | -1.65 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -7.86 | -3.42 | -2.99 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 5.22 | 4.59 | 4.57 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 3.17 | 2.44 | 2.46 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -1.28 | -1.34 | -1.40 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -1.89 | -1.73 | -1.82 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -1.08 | -1.06 | -0.99 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -4.69 | -4.12 | -4.26 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | 0.36 | 0.13 | 0.54 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.47 | -0.45 | -0.48 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -0.40 | -0.48 | -0.43 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.08 | -0.20 | -0.18 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -2.61 | -2.51 | -2.35 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -1.80 | -1.63 | -1.64 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -3.51 | -3.42 | -3.38 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -3.32 | -3.22 | -3.14 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -3.41 | -3.49 | -3.36 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -9.73 | -9.21 | -9.12 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -2.53 | -2.46 | -2.43 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -0.98 | -0.99 | -0.78 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -1.90 | -2.07 | -2.19 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -0.81 | -0.36 | -0.00 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | 0.05 | -0.09 | 0.43 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | -0.78 | -1.98 | -1.80 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.53 | 0.55 | 0.68 |
| MD | -1.59 | -1.46 | -1.37 | |||||
| MAD | 2.30 | 2.04 | 2.01 | |||||
| RMSD | 3.14 | 2.73 | 2.69 | |||||