Density functional: B98
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 | 1.39 | 3.15 | 3.70 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -0.18 | -0.73 | -0.72 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 2.47 | 3.53 | 3.86 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -1.75 | -1.18 | 2.69 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -4.18 | -4.30 | -4.49 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 0.58 | 0.71 | 1.76 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.22 | -5.71 | -5.75 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.92 | -5.57 | -5.71 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.45 | -0.44 | 0.73 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -3.74 | -4.37 | -6.54 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.52 | 10.71 | 13.22 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -0.11 | -0.58 | -0.55 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -1.08 | -2.75 | -3.61 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -4.76 | -5.42 | -5.63 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -6.79 | -6.84 | -7.21 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 5.43 | 4.34 | 5.23 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -3.17 | -3.50 | -3.81 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -1.71 | -1.56 | -1.05 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -3.21 | -3.32 | -3.66 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 4.04 | 4.17 | 4.14 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 6.46 | 6.61 | 6.80 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 1.08 | 0.01 | -0.41 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 2.68 | 2.68 | 2.71 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -6.46 | -8.73 | -13.26 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 5.26 | 5.29 | 6.92 | ||
| MD | -0.31 | -0.55 | -0.43 | |||||||||
| MAD | 3.43 | 3.85 | 4.57 | |||||||||
| RMSD | 4.17 | 4.66 | 5.63 | |||||||||