Density functional: MPWKCIS1K
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 | -2.22 | -2.17 | -2.35 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.82 | -3.97 | -3.94 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -3.83 | -3.82 | -3.64 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.17 | 0.03 | -0.06 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.76 | -0.33 | -0.27 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.91 | 0.56 | 0.74 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -2.50 | -2.66 | -2.56 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -1.40 | -1.27 | -0.48 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.34 | 1.09 | 1.13 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.56 | -1.12 | -0.99 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -8.47 | -3.65 | -2.86 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 5.07 | 4.42 | 4.22 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 3.17 | 2.25 | 2.47 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.02 | -0.08 | -0.10 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | 0.49 | 0.65 | 0.57 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -3.95 | -3.95 | -3.83 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | 0.17 | 0.77 | 0.68 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -0.99 | -1.32 | -0.78 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | 0.23 | 0.27 | 0.21 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 0.63 | 0.52 | 0.58 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | 0.01 | -0.11 | -0.12 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | 1.09 | 1.15 | 1.52 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | 0.53 | 0.69 | 0.77 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | 1.20 | 1.24 | 1.35 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -0.81 | -0.80 | -0.60 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | 2.57 | 2.35 | 2.67 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | 3.83 | 4.47 | 4.56 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -0.19 | -0.26 | -0.06 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | 2.09 | 2.05 | 2.42 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | 1.64 | 1.42 | 1.33 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | 2.11 | 2.51 | 3.12 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | 1.14 | 1.05 | 1.64 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 4.70 | 3.29 | 3.36 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 1.09 | 1.11 | 1.31 |
| MD | 0.08 | 0.19 | 0.35 | |||||
| MAD | 1.93 | 1.69 | 1.68 | |||||
| RMSD | 2.64 | 2.16 | 2.16 | |||||