Density functional: τHCTHhyb
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 | 1.37 | 1.50 | 4.50 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -13.53 | -6.36 | -4.37 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -2.29 | -2.56 | -2.19 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -34.11 | -13.56 | -9.49 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -4.50 | -3.24 | -0.87 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 1.38 | 1.77 | 1.15 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -7.66 | -3.88 | -2.95 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 21.52 | 14.50 | 12.81 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.15 | -1.03 | -0.46 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.09 | -1.52 | -0.38 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -2.78 | -1.88 | -2.49 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.14 | -0.02 | -0.23 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.20 | -1.67 | -0.80 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.22 | 0.39 | 1.28 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | 1.46 | 2.60 | 3.59 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.72 | 0.20 | 0.38 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -7.35 | -6.44 | -6.17 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -11.36 | -9.10 | -8.56 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 1.51 | 0.78 | 1.94 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.08 | -0.68 | -0.50 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -9.82 | -7.95 | -5.98 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 13.17 | 8.62 | 7.99 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -9.65 | -8.39 | -7.65 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.25 | -0.81 | -0.60 |
| MD | -3.00 | -1.61 | -0.84 | |||||
| MAD | 6.43 | 4.14 | 3.64 | |||||
| RMSD | 10.17 | 5.85 | 5.02 | |||||