Density functional: B2PLYP
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 | 0.38 | 1.43 | 1.64 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 2.11 | 1.81 | 1.77 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 0.36 | 0.96 | 1.13 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -1.96 | -1.60 | -0.83 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -3.80 | -3.87 | -3.94 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 0.10 | 0.15 | 0.51 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -0.15 | -1.01 | -1.06 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -0.49 | -0.85 | -0.96 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.69 | -1.69 | -1.38 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 0.34 | 0.00 | 0.23 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 0.35 | 0.99 | 0.89 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 1.28 | 1.02 | 0.98 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 3.45 | 2.51 | 2.09 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 1.45 | 1.09 | 0.90 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -0.25 | -0.28 | -0.56 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 2.06 | 1.47 | 1.61 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 0.51 | 0.33 | 0.11 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 2.60 | 2.68 | 2.77 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 0.39 | 0.33 | 0.05 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 2.14 | 2.21 | 2.20 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 6.02 | 6.10 | 6.19 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 0.43 | -0.16 | -0.40 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 0.92 | 0.92 | 0.94 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | 1.71 | 0.35 | -1.83 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | -1.37 | -1.36 | -1.09 | ||
| MD | 0.68 | 0.54 | 0.48 | |||||||||
| MAD | 1.45 | 1.41 | 1.44 | |||||||||
| RMSD | 2.00 | 1.92 | 1.94 | |||||||||