Density functional: XLYP
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 | 1.90 | 4.42 | 6.30 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 5.36 | 4.51 | 4.23 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | -0.37 | 1.26 | 2.42 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.01 | -1.42 | 5.77 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -7.51 | -7.70 | -8.14 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 2.41 | 2.45 | 4.63 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | 1.58 | -0.65 | -1.44 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -0.59 | -1.58 | -2.20 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.50 | -0.49 | 1.84 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 2.74 | 2.23 | -1.83 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | -0.96 | 0.10 | 5.27 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 6.39 | 5.61 | 5.50 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 11.35 | 8.80 | 6.37 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 10.43 | 9.35 | 8.59 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 5.22 | 5.11 | 4.33 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 10.66 | 9.16 | 10.42 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 3.20 | 2.62 | 1.87 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 11.89 | 12.09 | 13.22 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 6.91 | 6.68 | 5.95 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 11.46 | 11.67 | 11.67 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 14.52 | 14.76 | 15.22 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 9.12 | 7.30 | 6.13 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 12.28 | 12.28 | 12.34 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | 14.31 | 10.61 | 1.06 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 5.66 | 5.70 | 8.54 | ||
| MD | 5.42 | 4.99 | 5.12 | |||||||||
| MAD | 6.37 | 5.94 | 6.21 | |||||||||
| RMSD | 7.85 | 7.28 | 7.33 | |||||||||