Density functional: B1LYP
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 | -0.18 | 1.83 | 2.66 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 1.61 | 1.04 | 0.91 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 0.30 | 1.45 | 2.01 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.88 | -2.20 | 0.76 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -3.64 | -3.76 | -3.99 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.36 | -0.26 | 0.87 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -0.91 | -2.56 | -2.85 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -2.43 | -3.13 | -3.43 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.85 | -1.84 | -0.83 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.64 | -2.28 | -2.71 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 3.24 | 4.46 | 5.55 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 1.98 | 1.49 | 1.39 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 5.88 | 4.08 | 2.79 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -0.02 | -0.70 | -1.17 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -1.30 | -1.36 | -1.89 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 5.54 | 4.43 | 4.73 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.46 | -0.80 | -1.29 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -1.21 | -1.06 | -0.62 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 0.68 | 0.56 | 0.04 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 4.04 | 4.17 | 4.16 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 5.08 | 5.23 | 5.49 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 5.35 | 4.20 | 3.52 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 3.81 | 3.81 | 3.85 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | 3.64 | 1.03 | -4.56 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 1.82 | 1.85 | 3.00 | ||
| MD | 1.04 | 0.79 | 0.73 | |||||||||
| MAD | 2.39 | 2.38 | 2.60 | |||||||||
| RMSD | 2.98 | 2.79 | 3.04 | |||||||||