Density functional: HCTH
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 | -1.63 | 0.93 | 5.03 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 5.46 | 4.66 | 3.37 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 4.07 | 5.62 | 8.88 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 1.00 | 1.83 | 13.56 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -11.94 | -12.11 | -13.11 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.18 | 1.36 | 4.20 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -2.66 | -4.82 | -7.61 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -2.41 | -3.35 | -5.33 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.04 | -1.02 | 3.66 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 4.42 | 3.51 | -9.41 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 8.26 | 9.99 | 26.60 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 4.04 | 3.35 | 2.45 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 0.45 | -1.98 | -7.78 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 2.78 | 1.82 | -0.69 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -0.27 | -0.34 | -2.03 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 2.73 | 1.15 | 5.14 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 0.14 | -0.34 | -2.33 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 7.37 | 7.58 | 10.23 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 0.07 | -0.09 | -1.81 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 8.09 | 8.28 | 8.46 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 20.64 | 20.86 | 21.89 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -5.11 | -6.67 | -10.25 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 4.38 | 4.39 | 4.51 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -0.16 | -3.46 | -21.17 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 9.42 | 9.47 | 12.31 | ||
| MD | 2.37 | 2.02 | 1.95 | |||||||||
| MAD | 4.39 | 4.76 | 8.47 | |||||||||
| RMSD | 6.35 | 6.63 | 10.72 | |||||||||