Density functional: B97-1
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 | 1.62 | 3.14 | 3.44 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -0.38 | -0.85 | -0.81 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.35 | 4.26 | 4.43 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.98 | -0.49 | 2.16 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -4.69 | -4.79 | -4.92 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 0.80 | 0.91 | 1.67 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.79 | -6.07 | -5.99 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -5.44 | -6.00 | -6.05 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.11 | 0.12 | 0.94 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -2.65 | -3.19 | -4.44 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.91 | 10.93 | 12.43 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -0.46 | -0.87 | -0.81 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.67 | -4.11 | -4.64 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -5.37 | -5.94 | -6.06 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -7.35 | -7.40 | -7.69 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 5.23 | 4.30 | 4.97 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -3.71 | -4.00 | -4.22 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -1.61 | -1.48 | -1.14 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -4.26 | -4.35 | -4.63 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 4.50 | 4.61 | 4.58 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 7.40 | 7.53 | 7.67 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -0.70 | -1.62 | -1.86 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 3.58 | 3.58 | 3.60 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -8.58 | -10.53 | -13.87 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.59 | 6.62 | 7.73 | ||
| MD | -0.42 | -0.63 | -0.54 | |||||||||
| MAD | 3.87 | 4.31 | 4.83 | |||||||||
| RMSD | 4.70 | 5.16 | 5.81 | |||||||||