Density functional: τHCTH
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 | -1.70 | -0.09 | 5.57 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -23.85 | -13.17 | -8.65 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -4.30 | -4.91 | -3.89 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -60.72 | -29.74 | -20.39 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -10.45 | -7.94 | -3.42 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -0.64 | -0.22 | -0.38 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -13.27 | -7.54 | -5.41 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 30.79 | 21.24 | 18.92 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -5.05 | -2.07 | -0.47 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -3.01 | -1.81 | 0.37 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -5.79 | -4.55 | -5.18 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.09 | -0.02 | -0.29 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.93 | -2.24 | -0.27 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.90 | 0.22 | 1.85 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -12.88 | -11.00 | -8.61 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.24 | -0.32 | 0.75 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -9.88 | -8.47 | -7.65 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -16.22 | -12.64 | -11.87 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 0.07 | -0.45 | 1.51 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.48 | -0.46 | -0.05 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -16.73 | -13.85 | -9.39 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 19.61 | 13.39 | 11.58 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -14.06 | -12.04 | -10.48 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.90 | -0.88 | -0.47 |
| MD | -6.42 | -4.15 | -2.35 | |||||
| MAD | 10.69 | 7.05 | 5.73 | |||||
| RMSD | 17.06 | 10.32 | 8.10 | |||||