Density functional: revTPSS
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 | -4.26 | -4.23 | -4.34 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -5.11 | -5.23 | -5.21 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -2.62 | -2.59 | -2.51 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.09 | -0.05 | -0.10 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.82 | -0.45 | -0.44 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.57 | 0.26 | 0.38 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -1.00 | -1.11 | -1.06 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -3.71 | -3.61 | -3.05 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.03 | 1.78 | 1.80 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.00 | -0.74 | -0.77 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -5.47 | -1.21 | -0.87 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 2.61 | 2.09 | 1.93 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 3.51 | 2.75 | 2.90 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -1.83 | -1.91 | -1.95 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -3.23 | -3.09 | -3.15 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -0.70 | -0.69 | -0.63 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -7.50 | -7.00 | -7.08 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | 1.10 | 0.83 | 1.28 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.64 | -0.61 | -0.65 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -0.96 | -1.04 | -0.99 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.18 | -0.29 | -0.28 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -5.02 | -4.95 | -4.77 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -3.03 | -2.88 | -2.87 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -5.83 | -5.79 | -5.69 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -5.24 | -5.20 | -5.07 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -6.16 | -6.30 | -6.11 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -15.94 | -15.44 | -15.31 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -4.22 | -4.22 | -4.14 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -0.96 | -1.02 | -0.71 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -3.78 | -3.97 | -4.06 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -0.77 | -0.46 | 0.05 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | 0.35 | 0.25 | 0.77 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | -3.98 | -5.20 | -4.93 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.50 | 0.53 | 0.65 |
| MD | -2.48 | -2.38 | -2.26 | |||||
| MAD | 3.11 | 2.88 | 2.84 | |||||
| RMSD | 4.32 | 4.14 | 4.09 | |||||