Density functional: revTPSS0
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 | -2.99 | -2.97 | -3.07 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -5.04 | -5.13 | -5.08 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -3.81 | -3.77 | -3.66 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.12 | -0.02 | -0.05 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.71 | -0.38 | -0.38 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.52 | 0.25 | 0.37 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -2.72 | -2.80 | -2.71 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -2.05 | -1.94 | -1.51 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.39 | 1.15 | 1.20 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.00 | -0.90 | -0.92 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -5.71 | -1.96 | -1.60 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 2.01 | 1.56 | 1.52 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 4.01 | 3.38 | 3.36 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -2.17 | -2.22 | -2.26 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -2.37 | -2.25 | -2.32 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -2.33 | -2.31 | -2.23 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -5.13 | -4.69 | -4.80 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | 1.30 | 1.09 | 1.44 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.02 | -0.01 | -0.03 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 0.14 | 0.07 | 0.11 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.12 | -0.22 | -0.20 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -3.68 | -3.60 | -3.42 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -2.10 | -1.96 | -1.94 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -4.12 | -4.08 | -4.04 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -4.62 | -4.56 | -4.47 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -3.85 | -3.93 | -3.81 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -8.06 | -7.65 | -7.62 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -4.44 | -4.39 | -4.33 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | 1.88 | 1.82 | 2.00 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -2.25 | -2.41 | -2.48 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | 1.75 | 2.04 | 2.37 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | 2.82 | 2.71 | 3.09 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | -1.88 | -2.91 | -2.81 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.29 | 0.32 | 0.43 |
| MD | -1.64 | -1.55 | -1.47 | |||||
| MAD | 2.60 | 2.40 | 2.40 | |||||
| RMSD | 3.17 | 2.95 | 2.94 | |||||