Density functional: OPBE
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 | -3.20 | 1.55 | 3.88 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 4.55 | 2.39 | 1.52 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 6.23 | 9.94 | 11.43 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 4.22 | 5.35 | 6.86 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -13.08 | -13.66 | -13.88 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.58 | 1.86 | 2.73 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.86 | -9.64 | -11.30 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.84 | -7.21 | -8.62 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 1.86 | 1.92 | 2.85 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 2.50 | 2.26 | 4.36 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 19.50 | 20.66 | 18.44 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 2.25 | 0.47 | -0.42 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -10.80 | -16.05 | -19.29 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -0.43 | -2.33 | -4.78 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -3.71 | -4.21 | -7.27 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 1.86 | -2.18 | -1.18 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -2.53 | -3.97 | -6.08 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 7.61 | 7.95 | 7.44 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -3.06 | -4.05 | -6.72 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 8.58 | 9.14 | 8.86 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 23.16 | 23.91 | 24.28 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -13.28 | -17.65 | -19.10 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 5.58 | 5.60 | 5.70 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -14.35 | -22.75 | -35.60 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 21.19 | 21.35 | 21.78 | ||
| MD | 1.46 | 0.43 | -0.56 | |||||||||
| MAD | 7.39 | 8.72 | 10.17 | |||||||||
| RMSD | 9.76 | 11.42 | 13.20 | |||||||||