Density functional: B3LYP
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 | 0.20 | 2.16 | 2.89 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 1.83 | 1.30 | 1.01 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 1.10 | 2.20 | 2.82 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.42 | -1.79 | -0.48 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -4.88 | -4.98 | -5.18 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 0.06 | 0.14 | 0.82 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -1.40 | -2.97 | -3.46 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -2.66 | -3.32 | -3.75 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.66 | -1.65 | -1.11 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.21 | -1.78 | -1.07 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 3.43 | 4.51 | 4.04 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 2.06 | 1.61 | 1.36 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 5.23 | 3.53 | 2.23 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 0.75 | 0.12 | -0.53 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -1.70 | -1.74 | -2.49 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 6.13 | 5.14 | 5.08 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.39 | -0.72 | -1.35 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 0.55 | 0.69 | 0.81 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 0.19 | 0.09 | -0.65 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 5.04 | 5.16 | 5.16 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 7.44 | 7.58 | 7.82 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 3.83 | 2.74 | 1.94 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 4.65 | 4.66 | 4.69 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | 2.85 | 0.25 | -4.76 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 2.28 | 2.31 | 2.72 | ||
| MD | 1.25 | 1.01 | 0.74 | |||||||||
| MAD | 2.56 | 2.53 | 2.73 | |||||||||
| RMSD | 3.24 | 3.16 | 3.32 | |||||||||