Density functional: B2GPPLYP
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 | 0.02 | 0.75 | 0.94 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 1.28 | 1.06 | 1.07 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 0.62 | 1.05 | 1.17 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.04 | -1.79 | -0.46 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -2.95 | -3.00 | -3.07 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.40 | -0.36 | 0.04 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -0.62 | -1.23 | -1.23 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -0.59 | -0.86 | -0.90 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -2.11 | -2.11 | -1.70 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -0.15 | -0.40 | -1.03 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 0.48 | 0.95 | 1.73 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.10 | -0.09 | -0.07 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 1.61 | 0.93 | 0.62 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -0.91 | -1.18 | -1.26 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -1.59 | -1.61 | -1.76 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 0.12 | -0.31 | -0.03 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.18 | -0.31 | -0.43 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 0.07 | 0.13 | 0.30 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -1.13 | -1.17 | -1.31 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 0.03 | 0.08 | 0.07 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 3.78 | 3.84 | 3.91 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -1.40 | -1.83 | -1.98 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | -1.94 | -1.94 | -1.93 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -1.39 | -2.35 | -4.08 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | -3.53 | -3.52 | -2.96 | ||
| MD | -0.51 | -0.61 | -0.57 | |||||||||
| MAD | 1.16 | 1.31 | 1.36 | |||||||||
| RMSD | 1.58 | 1.66 | 1.76 | |||||||||