Density functional: τHCTH
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 | 0.75 | 3.15 | 5.12 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 3.89 | 3.05 | 2.83 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 4.02 | 5.60 | 6.77 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.85 | -0.30 | 9.15 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -11.05 | -11.25 | -11.70 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.07 | 1.12 | 3.50 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -3.92 | -6.08 | -6.82 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.66 | -5.63 | -6.20 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.42 | -1.41 | 1.40 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 2.00 | 1.56 | -6.02 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 5.54 | 6.51 | 15.19 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 2.93 | 2.16 | 2.10 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 0.55 | -1.92 | -4.40 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 1.07 | 0.03 | -0.62 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -0.83 | -0.95 | -1.62 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 4.46 | 2.97 | 4.95 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.69 | -1.25 | -1.93 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 8.66 | 8.86 | 10.22 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 0.71 | 0.47 | -0.15 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 9.64 | 9.85 | 9.86 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 19.88 | 20.12 | 20.58 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -1.57 | -3.35 | -4.50 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 6.48 | 6.49 | 6.54 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -2.94 | -6.53 | -16.17 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 9.40 | 9.44 | 13.08 | ||
| MD | 2.13 | 1.71 | 2.05 | |||||||||
| MAD | 4.36 | 4.80 | 6.86 | |||||||||
| RMSD | 6.22 | 6.57 | 8.59 | |||||||||