Density functional: B97-2
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 | -1.51 | 0.80 | 2.88 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 1.46 | 0.75 | 0.34 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.39 | 4.78 | 6.24 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.19 | 0.58 | 9.21 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.66 | -6.81 | -7.33 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.05 | 0.11 | 2.25 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -3.87 | -5.81 | -6.88 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.34 | -5.19 | -5.97 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.78 | -0.76 | 2.02 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.09 | -1.90 | -8.88 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.69 | 11.22 | 19.20 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.20 | -0.41 | -0.68 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.71 | -4.89 | -7.78 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -4.85 | -5.71 | -6.68 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -4.96 | -5.02 | -5.83 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 2.27 | 0.87 | 2.88 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -2.91 | -3.34 | -4.24 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -2.15 | -1.96 | -0.58 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -3.92 | -4.06 | -4.86 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 3.59 | 3.76 | 3.82 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 10.05 | 10.25 | 10.78 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -3.98 | -5.37 | -7.02 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.63 | 1.64 | 1.70 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -7.98 | -10.96 | -21.35 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 7.08 | 7.12 | 10.32 | ||
| MD | -0.50 | -0.81 | -0.66 | |||||||||
| MAD | 3.65 | 4.16 | 6.39 | |||||||||
| RMSD | 4.58 | 5.28 | 8.15 | |||||||||