Density functional: HSE03
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 | 1.26 | 1.20 | 2.71 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -6.85 | -1.52 | -0.48 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 0.18 | -0.05 | 0.24 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -21.76 | -6.56 | -4.42 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 1.38 | 2.15 | 3.51 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 5.72 | 5.72 | 5.27 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -4.24 | -1.51 | -0.99 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 13.70 | 8.49 | 6.96 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.31 | -0.80 | -0.52 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.91 | -0.55 | 0.08 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -1.76 | -1.26 | -1.63 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.39 | -0.28 | -0.41 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.40 | -1.09 | -0.49 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.42 | 0.92 | 1.38 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.82 | -5.05 | -4.56 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.86 | 2.45 | 2.31 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -0.93 | -0.28 | -0.16 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.47 | -8.89 | -8.50 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -1.52 | -1.91 | -1.41 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.38 | -0.23 | -0.19 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -5.58 | -4.37 | -3.29 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 9.48 | 5.96 | 5.66 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -5.94 | -5.05 | -4.66 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.24 | -0.17 | 0.07 |
| MD | -1.49 | -0.53 | -0.15 | |||||
| MAD | 4.44 | 2.77 | 2.50 | |||||
| RMSD | 6.73 | 3.86 | 3.46 | |||||