Density functional: LC-ωhPBE
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 | -0.01 | 1.43 | 1.65 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -2.24 | -2.66 | -2.68 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 4.84 | 5.67 | 5.84 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.79 | -0.28 | 0.80 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -4.22 | -4.31 | -4.40 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -3.14 | -3.07 | -2.58 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -7.55 | -8.75 | -8.73 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -6.74 | -7.25 | -7.35 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -3.25 | -3.24 | -2.83 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -0.58 | -0.99 | -0.83 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 11.51 | 12.38 | 12.36 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -3.77 | -4.13 | -4.15 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -10.26 | -11.55 | -12.06 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -11.94 | -12.44 | -12.65 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -9.78 | -9.82 | -10.17 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | -1.44 | -2.29 | -2.02 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -5.15 | -5.40 | -5.67 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -6.82 | -6.71 | -6.59 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -9.10 | -9.19 | -9.52 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 2.06 | 2.17 | 2.13 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 3.76 | 3.87 | 3.98 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -13.88 | -14.72 | -14.97 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 0.31 | 0.31 | 0.33 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -13.11 | -15.03 | -17.80 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 0.06 | 0.08 | 0.47 | ||
| MD | -3.65 | -3.84 | -3.90 | |||||||||
| MAD | 5.45 | 5.91 | 6.10 | |||||||||
| RMSD | 6.93 | 7.46 | 7.80 | |||||||||