Density functional: B3PW91
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 | -3.28 | -3.24 | -3.40 |
| 2 | E1 | P2 | -1 | 1 | 23.36 | -3.03 | -3.18 | -3.18 |
| 3 | E3 | P3 | -1 | 1 | 7.27 | -2.04 | -2.00 | -1.85 |
| 4 | E4 | P4 | -1 | 1 | 1.06 | 0.14 | -0.06 | -0.14 |
| 5 | E5 | E4 | -1 | 1 | 1.23 | -0.97 | -0.41 | -0.38 |
| 6 | E4 | P6 | -1 | 1 | 2.49 | 0.98 | 0.53 | 0.71 |
| 7 | E7 | P7 | -1 | 1 | 11.15 | -0.75 | -0.99 | -0.84 |
| 8 | E8 | P8 | -1 | 1 | 22.59 | -1.78 | -1.43 | -0.75 |
| 9 | E9 | P9 | -1 | 1 | 6.54 | 1.82 | 1.42 | 1.49 |
| 10 | E10 | P10 | -1 | 1 | 3.80 | -3.02 | -1.17 | -1.14 |
| 11 | E11 | P11 | -1 | 1 | 1.58 | -8.92 | -2.81 | -2.02 |
| 12 | E12 | P12 | -1 | 1 | 45.65 | 6.12 | 5.15 | 5.07 |
| 13 | E13 | P13 | -1 | 1 | 36.85 | 2.92 | 1.88 | 1.97 |
| 14 | E14 | P14 | -1 | 1 | 24.58 | -0.36 | -0.47 | -0.54 |
| 15 | E15 | P15 | -1 | 1 | 8.25 | -0.54 | -0.29 | -0.43 |
| 16 | E16 | P16 | -1 | 1 | 10.02 | -1.81 | -1.81 | -1.70 |
| 17 | E17 | P17 | -1 | 1 | 28.51 | -2.08 | -1.26 | -1.43 |
| 18 | E18 | P18 | -1 | 1 | 11.68 | -0.46 | -0.79 | -0.18 |
| 19 | E19 | E20 | -1 | 1 | 4.58 | -0.31 | -0.28 | -0.32 |
| 20 | E20 | P20 | -1 | 1 | 18.12 | 0.00 | -0.11 | -0.05 |
| 21 | E21 | P21 | -1 | 1 | 1.16 | -0.01 | -0.18 | -0.15 |
| 22 | E22 | E21 | -1 | 1 | 4.65 | -0.18 | -0.05 | 0.22 |
| 23 | E23 | P23 | -1 | 1 | 5.54 | -0.50 | -0.27 | -0.25 |
| 24 | E24 | P24 | -1 | 1 | 12.26 | -0.68 | -0.54 | -0.47 |
| 25 | E25 | P25 | -1 | 1 | 26.14 | -1.12 | -1.00 | -0.86 |
| 26 | E26 | P26 | -1 | 1 | 17.14 | 0.10 | -0.05 | 0.19 |
| 27 | E27 | P27 | -1 | 1 | 66.06 | -2.78 | -1.99 | -1.83 |
| 28 | E28 | P28 | -1 | 1 | 31.26 | -0.59 | -0.54 | -0.46 |
| 29 | E29 | P29 | -1 | 1 | 13.05 | -0.00 | 0.04 | 0.38 |
| 30 | E30 | P30 | -1 | 1 | 9.98 | -0.01 | -0.23 | -0.42 |
| 31 | E31 | P31 | -1 | 1 | 15.23 | 0.19 | 0.90 | 1.45 |
| 32 | E32 | P32 | -1 | 1 | 6.64 | 0.06 | -0.11 | 0.70 |
| 33 | E33 | P33 | -1 | 1 | 8.70 | 2.70 | 1.06 | 1.24 |
| 34 | E34 | P34 | -1 | 1 | 6.77 | 1.05 | 1.07 | 1.29 |
| MD | -0.56 | -0.39 | -0.24 | |||||
| MAD | 1.51 | 1.10 | 1.10 | |||||
| RMSD | 2.39 | 1.57 | 1.54 | |||||