Density functional: X3LYP
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 | 0.76 | 2.46 | 3.09 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.77 | 0.33 | 0.18 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 1.92 | 2.91 | 3.33 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.43 | -2.07 | 0.38 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -4.56 | -4.65 | -4.85 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.26 | -0.30 | 0.70 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -2.41 | -3.76 | -4.02 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -3.40 | -3.97 | -4.23 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.82 | -1.82 | -1.04 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.27 | -1.68 | -2.03 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 3.45 | 4.03 | 5.17 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 1.12 | 0.70 | 0.63 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 4.13 | 2.52 | 1.60 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -0.79 | -1.43 | -1.75 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -3.47 | -3.52 | -3.97 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 5.49 | 4.82 | 4.80 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -1.16 | -1.50 | -1.86 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -0.90 | -0.80 | -0.46 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -1.36 | -1.46 | -1.90 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 4.62 | 4.71 | 4.72 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 6.79 | 6.89 | 7.12 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 2.82 | 1.78 | 1.30 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 4.00 | 4.00 | 4.03 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | 0.53 | -1.84 | -6.17 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 2.07 | 2.09 | 2.96 | ||
| MD | 0.59 | 0.34 | 0.31 | |||||||||
| MAD | 2.49 | 2.64 | 2.89 | |||||||||
| RMSD | 3.01 | 3.09 | 3.47 | |||||||||