Density functional: TPSSh
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 | -0.37 | -0.61 | 1.69 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -15.06 | -7.50 | -6.32 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -2.35 | -2.68 | -2.47 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -38.96 | -18.44 | -15.19 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -5.73 | -4.46 | -2.92 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -0.03 | -0.22 | -0.46 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -8.67 | -4.82 | -4.16 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 22.69 | 14.78 | 13.98 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -4.78 | -2.89 | -2.51 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -3.76 | -3.20 | -2.40 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -3.82 | -3.13 | -3.58 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.01 | -0.00 | -0.05 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -4.27 | -3.97 | -3.37 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.86 | -1.16 | -0.58 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.78 | -4.66 | -4.05 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.19 | -0.57 | -0.48 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -5.51 | -4.60 | -4.40 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -12.09 | -9.82 | -9.48 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -1.15 | -1.64 | -0.97 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.13 | -1.12 | -0.88 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -9.53 | -7.78 | -6.67 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 13.92 | 8.87 | 8.70 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -8.47 | -7.09 | -6.62 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.43 | -1.94 | -1.71 |
| MD | -4.12 | -2.86 | -2.29 | |||||
| MAD | 7.19 | 4.83 | 4.32 | |||||
| RMSD | 11.23 | 6.61 | 5.89 | |||||