Density functional: TPSS0
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 | -2.94 | -2.92 | -3.03 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.99 | -4.10 | -4.12 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -3.00 | -2.97 | -2.88 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.08 | -0.08 | -0.12 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.87 | -0.48 | -0.44 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.71 | 0.40 | 0.51 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -1.67 | -1.79 | -1.75 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -2.02 | -1.85 | -1.24 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.53 | 1.25 | 1.30 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.76 | -1.47 | -1.38 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -7.52 | -3.17 | -2.46 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 4.29 | 3.71 | 3.50 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 3.58 | 2.85 | 2.95 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -1.55 | -1.61 | -1.67 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -1.53 | -1.38 | -1.45 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -2.18 | -2.16 | -2.11 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -3.54 | -3.01 | -3.06 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | 0.59 | 0.34 | 0.81 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.06 | -0.04 | -0.07 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 0.22 | 0.14 | 0.17 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.04 | -0.16 | -0.15 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -2.08 | -1.98 | -1.77 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -1.37 | -1.21 | -1.19 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -2.72 | -2.65 | -2.56 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -3.22 | -3.14 | -3.03 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -2.23 | -2.32 | -2.15 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -5.47 | -4.97 | -4.75 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -2.98 | -2.92 | -2.90 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | 1.00 | 0.97 | 1.32 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -1.14 | -1.31 | -1.44 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | 1.00 | 1.39 | 1.95 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | 1.77 | 1.65 | 2.27 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 0.11 | -1.08 | -0.95 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.43 | 0.46 | 0.61 |
| MD | -1.16 | -1.05 | -0.92 | |||||
| MAD | 2.06 | 1.82 | 1.83 | |||||
| RMSD | 2.64 | 2.20 | 2.17 | |||||