Density functional: τHCTHhyb
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 | 1.96 | 3.57 | 4.20 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.76 | 0.28 | 0.26 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.70 | 4.63 | 5.01 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -1.05 | -0.50 | 3.54 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.80 | -6.90 | -7.09 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 0.81 | 0.90 | 2.00 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -5.35 | -6.68 | -6.79 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -5.79 | -6.36 | -6.52 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.43 | -0.42 | 0.74 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -0.70 | -1.24 | -3.62 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 7.05 | 8.07 | 10.92 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.50 | 0.09 | 0.10 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.34 | -3.81 | -4.75 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -2.91 | -3.48 | -3.71 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -5.45 | -5.49 | -5.82 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 5.05 | 4.12 | 4.83 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -2.90 | -3.18 | -3.48 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 2.36 | 2.49 | 3.01 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -2.30 | -2.40 | -2.72 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 6.27 | 6.38 | 6.37 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 11.00 | 11.13 | 11.33 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -1.31 | -2.24 | -2.71 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 4.79 | 4.80 | 4.82 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -8.48 | -10.57 | -15.05 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 5.68 | 5.71 | 7.47 | ||
| MD | 0.17 | -0.04 | 0.09 | |||||||||
| MAD | 3.83 | 4.22 | 5.07 | |||||||||
| RMSD | 4.72 | 5.17 | 6.11 | |||||||||