Density functional: BP86
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 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | 2.02 | 4.32 | 4.52 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 2.18 | 1.59 | 1.50 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 5.22 | 6.51 | 6.74 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.76 | 1.42 | 2.88 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -10.04 | -10.16 | -10.32 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.82 | 1.89 | 2.62 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.37 | -6.16 | -6.18 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.80 | -5.56 | -5.73 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.52 | 0.53 | 1.07 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 1.44 | 0.81 | 1.29 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 6.64 | 7.76 | 7.66 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 1.83 | 1.32 | 1.25 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -1.22 | -3.25 | -3.93 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 2.55 | 1.83 | 1.47 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -3.57 | -3.63 | -4.20 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 7.02 | 5.97 | 6.05 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -1.18 | -1.57 | -1.98 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 8.20 | 8.35 | 8.49 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -2.01 | -2.12 | -2.68 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 10.62 | 10.75 | 10.73 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 18.23 | 18.38 | 18.57 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -4.13 | -5.39 | -5.78 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 9.79 | 9.79 | 9.82 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -5.51 | -8.59 | -12.52 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 10.93 | 10.96 | 11.40 | ||
| MD | 2.12 | 1.83 | 1.71 | |||||||||
| MAD | 5.06 | 5.54 | 5.97 | |||||||||
| RMSD | 6.58 | 6.97 | 7.36 | |||||||||