Density functional: HISS
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 | -0.05 | 0.91 | 1.00 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -4.07 | -4.30 | -4.27 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 7.56 | 8.08 | 8.12 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.74 | -0.40 | 1.54 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -4.69 | -4.74 | -4.81 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -2.21 | -2.19 | -1.61 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -9.66 | -10.42 | -10.29 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -8.20 | -8.51 | -8.50 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -3.29 | -3.29 | -2.79 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -2.33 | -2.58 | -3.84 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.66 | 10.14 | 11.81 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -6.37 | -6.57 | -6.53 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -10.93 | -11.72 | -12.00 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -16.16 | -16.44 | -16.48 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -17.37 | -17.39 | -17.52 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | -0.44 | -0.88 | -0.67 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -7.82 | -7.97 | -8.06 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -14.45 | -14.39 | -14.18 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -15.13 | -15.17 | -15.29 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | -1.84 | -1.79 | -1.80 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 3.20 | 3.26 | 3.34 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -11.95 | -12.45 | -12.54 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | -5.54 | -5.53 | -5.52 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -22.72 | -24.01 | -25.79 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | -2.25 | -2.24 | -1.34 | ||
| MD | -5.91 | -6.02 | -5.92 | |||||||||
| MAD | 7.54 | 7.81 | 7.99 | |||||||||
| RMSD | 9.59 | 9.90 | 10.17 | |||||||||