Density functional: PBEh1PBE
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 | 0.46 | 1.64 | 1.80 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.80 | -2.11 | -2.06 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 6.85 | 7.50 | 7.58 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.37 | 0.78 | 3.25 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.68 | -6.75 | -6.84 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.59 | -0.55 | 0.16 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -7.54 | -8.49 | -8.35 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -6.97 | -7.36 | -7.36 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.51 | -0.51 | 0.14 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.50 | -1.85 | -3.36 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 10.67 | 11.33 | 13.29 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -3.01 | -3.28 | -3.22 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -7.60 | -8.61 | -8.97 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -9.38 | -9.75 | -9.80 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -11.21 | -11.24 | -11.40 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 1.95 | 1.36 | 1.70 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -5.48 | -5.67 | -5.78 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -5.82 | -5.73 | -5.46 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -10.01 | -10.07 | -10.21 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 3.01 | 3.08 | 3.06 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 9.35 | 9.44 | 9.53 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -9.56 | -10.20 | -10.32 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.36 | 1.36 | 1.38 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -17.10 | -18.64 | -20.96 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 7.14 | 7.16 | 8.30 | ||
| MD | -2.54 | -2.69 | -2.56 | |||||||||
| MAD | 5.84 | 6.18 | 6.57 | |||||||||
| RMSD | 7.21 | 7.60 | 8.10 | |||||||||