Density functional: HSE03
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 | 0.86 | 1.99 | 2.21 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.88 | -2.18 | -2.16 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 7.10 | 7.72 | 7.85 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.14 | 0.53 | 2.90 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.84 | -6.91 | -7.00 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.50 | -0.46 | 0.23 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -7.62 | -8.53 | -8.46 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -7.14 | -7.51 | -7.55 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.71 | -0.71 | -0.07 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.16 | -1.50 | -2.87 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.68 | 10.32 | 12.11 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -3.17 | -3.43 | -3.40 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -7.52 | -8.49 | -8.92 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -9.64 | -10.00 | -10.08 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -11.67 | -11.69 | -11.87 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 2.29 | 1.71 | 2.03 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -5.70 | -5.88 | -6.03 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -5.71 | -5.63 | -5.36 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -10.55 | -10.60 | -10.77 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 2.83 | 2.90 | 2.88 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 9.28 | 9.37 | 9.46 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -9.59 | -10.21 | -10.39 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.07 | 1.07 | 1.08 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -17.54 | -19.01 | -21.46 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 2.47 | 2.49 | 3.56 | ||
| MD | -2.85 | -2.99 | -2.88 | |||||||||
| MAD | 5.71 | 6.03 | 6.43 | |||||||||
| RMSD | 7.17 | 7.55 | 8.03 | |||||||||