Density functional: revTPSSh
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 | -3.74 | -3.71 | -3.83 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -5.09 | -5.20 | -5.17 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -3.11 | -3.08 | -2.96 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.11 | -0.04 | -0.08 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.78 | -0.42 | -0.40 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.54 | 0.25 | 0.38 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -1.70 | -1.80 | -1.72 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -3.05 | -2.95 | -2.41 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.76 | 1.51 | 1.55 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.00 | -0.81 | -0.80 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -5.58 | -1.51 | -1.10 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 2.41 | 1.92 | 1.81 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 3.77 | 3.06 | 3.12 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -1.97 | -2.03 | -2.07 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -2.89 | -2.76 | -2.82 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -1.37 | -1.35 | -1.28 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -6.55 | -6.07 | -6.16 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | 1.18 | 0.93 | 1.34 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.41 | -0.38 | -0.41 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -0.51 | -0.59 | -0.55 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.16 | -0.26 | -0.25 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -4.50 | -4.42 | -4.21 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -2.65 | -2.50 | -2.48 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -5.14 | -5.10 | -5.03 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -5.01 | -4.96 | -4.85 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -5.24 | -5.35 | -5.18 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -12.74 | -12.28 | -12.20 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -4.33 | -4.31 | -4.22 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | 0.20 | 0.13 | 0.39 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -3.17 | -3.34 | -3.42 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | 0.25 | 0.55 | 0.99 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | 1.37 | 1.27 | 1.72 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | -3.12 | -4.28 | -4.12 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.39 | 0.42 | 0.55 |
| MD | -2.14 | -2.04 | -1.94 | |||||
| MAD | 2.85 | 2.63 | 2.63 | |||||
| RMSD | 3.79 | 3.59 | 3.56 | |||||