Density functional: RPBE
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 | -4.38 | -4.21 | -4.93 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.29 | -4.00 | -4.34 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -0.70 | -1.25 | -0.61 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.22 | -0.03 | -0.06 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -1.14 | -0.53 | -0.19 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.92 | 0.36 | 0.69 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | 0.91 | 0.31 | 0.13 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -3.89 | -3.61 | -0.61 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.16 | 1.78 | 2.09 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -3.60 | -1.56 | -0.56 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -11.48 | -3.59 | -1.33 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 6.86 | 5.17 | 3.69 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 1.79 | 0.80 | 2.56 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.27 | 0.16 | 0.07 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.61 | -0.39 | -0.42 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -0.48 | -0.84 | -0.65 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -3.36 | -2.33 | -2.11 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -1.96 | -2.13 | -0.78 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.85 | -0.76 | -0.90 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -1.40 | -1.63 | -1.49 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.15 | -0.23 | -0.33 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -1.15 | -0.97 | 0.05 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.66 | -0.43 | -0.17 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -1.04 | -1.19 | -0.29 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -0.59 | -0.95 | -0.15 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -0.77 | -1.49 | -0.10 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -8.66 | -7.15 | -6.06 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 1.18 | 0.39 | 0.77 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -3.18 | -2.69 | -0.77 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.56 | -1.12 | -1.03 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -2.57 | -1.34 | 0.80 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -5.09 | -4.07 | -2.68 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 3.06 | 1.18 | 1.00 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 0.84 | 0.89 | 1.58 |
| MD | -1.27 | -1.10 | -0.50 | |||||
| MAD | 2.35 | 1.75 | 1.29 | |||||
| RMSD | 3.43 | 2.39 | 1.96 | |||||