Density functional: PBE1KCIS
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 | -3.23 | -3.17 | -3.34 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.97 | -4.15 | -4.08 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -2.98 | -3.00 | -2.80 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.11 | -0.01 | -0.08 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.78 | -0.36 | -0.36 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 1.01 | 0.66 | 0.87 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -1.27 | -1.48 | -1.32 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -2.61 | -2.45 | -1.83 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.79 | 1.55 | 1.61 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -2.38 | -0.97 | -1.05 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -7.88 | -3.40 | -3.12 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 6.06 | 5.31 | 5.35 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.57 | 1.70 | 2.00 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.72 | 0.62 | 0.62 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | 0.36 | 0.54 | 0.43 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -3.03 | -3.06 | -2.93 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -0.65 | -0.01 | -0.21 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -1.70 | -2.01 | -1.51 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.33 | -0.28 | -0.34 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -0.27 | -0.37 | -0.31 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.00 | -0.13 | -0.11 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | 1.04 | 1.10 | 1.42 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | 0.35 | 0.50 | 0.56 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | 0.94 | 0.99 | 1.06 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -0.73 | -0.73 | -0.55 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | 1.97 | 1.75 | 2.06 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -0.14 | 0.55 | 0.46 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | 0.76 | 0.65 | 0.87 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -0.23 | -0.20 | 0.05 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | 1.02 | 0.82 | 0.76 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | 0.18 | 0.65 | 1.03 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -0.97 | -1.02 | -0.56 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 4.23 | 2.92 | 3.08 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 1.45 | 1.47 | 1.64 |
| MD | -0.25 | -0.15 | -0.02 | |||||
| MAD | 1.70 | 1.43 | 1.42 | |||||
| RMSD | 2.44 | 1.92 | 1.90 | |||||