Density functional: ωB97X-V
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. | ωB97X-V | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | 1.72 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.63 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 2.77 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.80 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -2.63 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -1.94 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -6.23 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -6.44 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.82 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.31 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.54 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -1.48 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -6.28 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -7.61 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -3.88 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | -0.37 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -3.81 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -3.04 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -2.70 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 4.55 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 3.37 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -5.07 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 3.73 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -10.94 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 4.18 | ||
| MD | -1.52 | |||||||||
| MAD | 3.92 | |||||||||
| RMSD | 4.72 | |||||||||