Density functional: HSE06
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 | i1e | i1p | -1 | 1 | 71.01 | 0.95 | 0.11 | 1.73 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -6.82 | -2.11 | -1.17 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 0.15 | -0.02 | 0.12 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -21.56 | -9.71 | -5.98 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 1.30 | 1.96 | 2.77 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 5.64 | 5.23 | 5.04 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -4.21 | -1.86 | -1.32 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 13.71 | 8.30 | 7.76 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.29 | -1.62 | -0.88 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.82 | -0.45 | -0.10 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -2.06 | -1.73 | -1.97 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.40 | -0.51 | -0.36 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.45 | -1.54 | -0.87 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.46 | 0.83 | 1.24 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.68 | -5.11 | -4.72 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.79 | 2.04 | 2.19 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -0.89 | -0.19 | -0.19 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.45 | -9.29 | -8.83 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -1.60 | -1.74 | -1.52 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.43 | -0.32 | -0.17 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -5.39 | -4.52 | -3.82 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 9.36 | 6.06 | 5.81 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -5.81 | -4.94 | -4.74 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.34 | -0.51 | -0.11 |
| MD | -1.50 | -0.90 | -0.42 | |||||
| MAD | 4.40 | 2.95 | 2.64 | |||||
| RMSD | 6.67 | 4.15 | 3.65 | |||||