Density functional: rPW86PBE
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 | 2.64 | 3.94 | 4.27 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 4.17 | 3.87 | 3.68 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.56 | 4.26 | 4.57 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.29 | 0.68 | 1.32 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -9.95 | -10.01 | -10.11 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 2.51 | 2.54 | 2.88 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -1.66 | -2.66 | -2.92 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -2.88 | -3.29 | -3.53 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.34 | 0.35 | 0.60 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 4.24 | 3.92 | 4.31 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 1.27 | 1.85 | 1.59 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 3.84 | 3.57 | 3.40 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 4.71 | 3.64 | 2.93 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 5.26 | 4.89 | 4.50 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 0.89 | 0.86 | 0.40 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 8.89 | 8.35 | 8.26 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 0.52 | 0.31 | -0.06 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 9.78 | 9.86 | 9.87 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 0.81 | 0.75 | 0.29 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 10.93 | 11.00 | 11.00 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 17.07 | 17.14 | 17.28 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 0.32 | -0.36 | -0.81 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 11.88 | 11.88 | 11.90 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | 3.32 | 1.54 | -1.17 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 5.72 | 5.74 | 5.91 | ||
| MD | 3.54 | 3.38 | 3.21 | |||||||||
| MAD | 4.70 | 4.69 | 4.70 | |||||||||
| RMSD | 6.36 | 6.33 | 6.36 | |||||||||