Density functional: HCTH
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 | -9.98 | -9.21 | 1.25 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -26.09 | -15.57 | -7.93 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -4.88 | -5.29 | -3.85 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -68.81 | -39.16 | -20.88 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -12.70 | -10.38 | -3.17 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -0.62 | 0.45 | 0.59 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -14.32 | -8.66 | -5.00 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 28.24 | 17.67 | 18.48 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -5.50 | -2.19 | -0.78 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.79 | -1.76 | 1.81 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -3.02 | -1.46 | -2.31 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.37 | -0.32 | -0.45 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.96 | -1.02 | 1.25 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.35 | -0.53 | 2.48 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -17.07 | -15.14 | -9.83 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -1.07 | -1.73 | 1.19 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -7.72 | -6.40 | -4.48 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -16.37 | -12.63 | -12.25 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -3.39 | -4.74 | -0.57 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.57 | -0.52 | 0.33 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -17.42 | -14.21 | -8.18 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 21.31 | 15.05 | 12.14 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -14.58 | -12.47 | -9.71 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.30 | -1.22 | -0.75 |
| MD | -7.63 | -5.48 | -2.11 | |||||
| MAD | 11.81 | 8.24 | 5.40 | |||||
| RMSD | 18.67 | 11.97 | 7.87 | |||||