Density functional: BPBE
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 | -4.41 | -4.35 | -4.55 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.49 | -3.67 | -3.67 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -1.47 | -1.44 | -1.25 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.13 | -0.10 | -0.22 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -1.14 | -0.45 | -0.43 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 1.18 | 0.60 | 0.85 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -0.19 | -0.56 | -0.29 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -2.72 | -2.18 | -1.48 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 2.42 | 1.93 | 2.03 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -3.36 | -1.08 | -1.09 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -9.88 | -2.36 | -1.51 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 5.91 | 4.58 | 4.64 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.15 | 0.84 | 0.97 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | 0.31 | 0.14 | 0.09 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.63 | -0.28 | -0.50 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -1.28 | -1.30 | -1.15 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -3.04 | -1.97 | -2.26 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -1.20 | -1.61 | -0.86 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.81 | -0.77 | -0.83 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | -0.99 | -1.13 | -1.06 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.07 | -0.31 | -0.25 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.36 | -0.21 | 0.13 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.73 | -0.44 | -0.43 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -0.92 | -0.68 | -0.66 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -1.35 | -1.20 | -1.03 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | -0.55 | -0.75 | -0.44 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -7.32 | -6.25 | -6.18 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -0.08 | -0.05 | 0.08 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -1.77 | -1.65 | -1.32 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.66 | -0.92 | -1.16 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | -1.23 | -0.24 | 0.30 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | -2.06 | -2.27 | -1.31 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 2.60 | 0.62 | 0.82 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 1.51 | 1.52 | 1.81 |
| MD | -1.04 | -0.82 | -0.65 | |||||
| MAD | 2.00 | 1.43 | 1.34 | |||||
| RMSD | 2.91 | 2.00 | 1.93 | |||||