Density functional: O3LYP
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 | 1.16 | 3.00 | 3.55 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.54 | -2.07 | -2.08 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 8.64 | 9.70 | 10.03 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.52 | 1.15 | 4.64 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -9.51 | -9.62 | -9.81 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.54 | -0.45 | 0.68 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -8.77 | -10.29 | -10.32 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -7.35 | -7.99 | -8.13 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.46 | -1.45 | -0.39 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -0.02 | -0.62 | -2.04 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 10.86 | 11.98 | 14.06 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -2.43 | -2.88 | -2.87 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -8.14 | -9.80 | -10.69 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -5.74 | -6.37 | -6.61 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -12.73 | -12.78 | -13.15 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 1.99 | 0.96 | 1.48 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -4.85 | -5.17 | -5.49 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -0.97 | -0.82 | -0.36 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -10.28 | -10.38 | -10.73 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 5.10 | 5.22 | 5.21 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 15.05 | 15.20 | 15.39 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -12.18 | -13.24 | -13.66 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.24 | 1.24 | 1.27 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -17.56 | -19.95 | -24.53 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.94 | 6.97 | 8.46 | ||
| MD | -2.10 | -2.34 | -2.24 | |||||||||
| MAD | 6.22 | 6.77 | 7.42 | |||||||||
| RMSD | 7.95 | 8.59 | 9.43 | |||||||||