Density functional: HSE06
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 | 0.56 | 1.45 | 1.63 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.76 | -1.89 | -2.02 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 6.88 | 7.30 | 7.48 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.36 | 0.55 | 1.32 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.75 | -6.77 | -6.86 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.48 | -0.51 | -0.14 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -7.51 | -8.09 | -8.25 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -6.94 | -7.18 | -7.30 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.46 | -0.46 | -0.24 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.49 | -1.61 | -1.69 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 10.41 | 10.57 | 11.00 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -2.95 | -3.09 | -3.18 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -7.39 | -8.08 | -8.49 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -9.23 | -9.42 | -9.65 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -11.20 | -11.21 | -11.43 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 2.16 | 2.00 | 1.77 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -5.44 | -5.57 | -5.75 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -5.68 | -5.66 | -5.56 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -9.96 | -9.98 | -10.21 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 3.06 | 3.08 | 3.10 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 9.52 | 9.54 | 9.65 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -9.30 | -9.70 | -9.96 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.43 | 1.43 | 1.44 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -17.02 | -18.28 | -19.96 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.98 | 6.98 | 7.18 | ||
| MD | -2.49 | -2.58 | -2.64 | |||||||||
| MAD | 5.80 | 6.02 | 6.21 | |||||||||
| RMSD | 7.15 | 7.41 | 7.72 | |||||||||