Density functional: SOGGA11X
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | -1.17 | 0.90 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.39 | -1.89 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.10 | 4.33 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.88 | 1.99 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -3.02 | -3.28 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -1.51 | -0.60 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -5.22 | -6.62 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -6.39 | -7.10 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.83 | -0.05 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.78 | -2.86 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 11.38 | 13.34 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -2.17 | -2.59 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -6.67 | -8.90 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -10.54 | -11.36 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -6.78 | -7.20 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | -0.02 | -0.55 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -5.40 | -5.99 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -8.78 | -8.33 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -5.90 | -6.35 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 1.51 | 1.60 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 3.28 | 3.58 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -4.61 | -5.94 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | -0.09 | -0.07 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -14.16 | -20.12 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 3.75 | 4.72 | ||
| MD | -2.57 | -2.77 | |||||||||
| MAD | 4.41 | 5.21 | |||||||||
| RMSD | 5.74 | 6.95 | |||||||||