Density functional: B1B95
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 | -3.02 | -1.24 | -1.08 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 1.94 | 1.40 | 1.46 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 2.47 | 3.52 | 3.62 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.30 | 0.90 | 2.58 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.46 | -6.57 | -6.69 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.39 | -0.28 | 0.39 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -3.05 | -4.54 | -4.38 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -3.74 | -4.39 | -4.42 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.35 | -1.34 | -0.74 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.82 | -2.43 | -2.43 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.67 | 10.84 | 11.11 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.88 | 0.42 | 0.47 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -3.25 | -4.91 | -5.33 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -1.22 | -1.87 | -2.01 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -1.72 | -1.77 | -2.13 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 3.67 | 2.61 | 3.07 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -1.13 | -1.45 | -1.70 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 0.96 | 1.11 | 1.31 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -0.86 | -0.97 | -1.31 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 4.06 | 4.19 | 4.15 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 9.31 | 9.46 | 9.58 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -6.45 | -7.50 | -7.69 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 2.44 | 2.44 | 2.46 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -5.92 | -8.22 | -11.44 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.16 | 6.20 | 6.86 | ||
| MD | 0.06 | -0.18 | -0.17 | |||||||||
| MAD | 3.29 | 3.62 | 3.94 | |||||||||
| RMSD | 4.19 | 4.66 | 5.07 | |||||||||