Density functional: TPSS
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 | -4.23 | -4.22 | -4.32 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.67 | -3.76 | -3.78 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -1.44 | -1.40 | -1.31 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.03 | -0.13 | -0.19 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -1.02 | -0.61 | -0.59 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.81 | 0.48 | 0.60 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 0.54 | 0.38 | 0.49 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -3.71 | -3.40 | -2.98 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.21 | 1.89 | 1.96 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -3.04 | -1.70 | -1.67 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -8.06 | -3.55 | -2.91 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 5.76 | 5.04 | 5.01 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.78 | 2.06 | 2.07 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -1.10 | -1.17 | -1.23 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -2.14 | -1.95 | -2.06 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -0.32 | -0.31 | -0.23 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -5.47 | -4.87 | -5.00 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | 0.21 | 0.00 | 0.41 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.72 | -0.71 | -0.73 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -0.81 | -0.89 | -0.85 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.11 | -0.24 | -0.21 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -2.95 | -2.84 | -2.67 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -2.10 | -1.93 | -1.93 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -4.05 | -3.92 | -3.90 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -3.35 | -3.23 | -3.16 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -4.21 | -4.27 | -4.15 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -12.65 | -12.10 | -11.96 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -2.21 | -2.12 | -2.11 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -2.34 | -2.30 | -2.08 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -2.43 | -2.58 | -2.74 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -2.03 | -1.47 | -1.12 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -1.15 | -1.31 | -0.70 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | -1.40 | -2.57 | -2.47 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.63 | 0.65 | 0.80 |
| MD | -1.87 | -1.74 | -1.64 | |||||
| MAD | 2.64 | 2.35 | 2.31 | |||||
| RMSD | 3.63 | 3.23 | 3.17 | |||||