Density functional: B3P86
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 | 0.45 | 2.13 | 2.25 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -0.58 | -0.99 | -1.06 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 5.18 | 6.10 | 6.24 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.37 | 0.12 | 1.01 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.54 | -6.62 | -6.72 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.28 | -0.24 | 0.22 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -5.70 | -6.99 | -7.00 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -5.69 | -6.23 | -6.34 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.69 | -0.68 | -0.36 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.68 | -2.11 | -1.79 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 8.66 | 9.45 | 9.33 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -1.30 | -1.65 | -1.72 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -3.85 | -5.27 | -5.75 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -5.19 | -5.68 | -5.94 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -8.14 | -8.17 | -8.58 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 3.40 | 2.67 | 2.71 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -3.64 | -3.91 | -4.20 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -2.30 | -2.20 | -2.14 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -6.33 | -6.40 | -6.80 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 4.48 | 4.57 | 4.55 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 10.01 | 10.11 | 10.24 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -5.52 | -6.42 | -6.68 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 3.03 | 3.03 | 3.05 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -11.36 | -13.64 | -16.29 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 5.85 | 5.87 | 6.11 | ||
| MD | -1.12 | -1.33 | -1.43 | |||||||||
| MAD | 4.41 | 4.85 | 5.08 | |||||||||
| RMSD | 5.35 | 5.87 | 6.24 | |||||||||