Density functional: HISS
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 | 1.06 | 0.91 | 1.95 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -0.30 | 4.46 | 5.13 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 3.74 | 3.52 | 3.81 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -9.82 | 3.54 | 5.08 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 6.88 | 7.49 | 8.47 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 10.80 | 10.57 | 10.22 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -1.15 | 1.23 | 1.61 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 5.75 | 1.03 | -0.21 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -1.23 | 0.04 | 0.24 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.73 | -0.45 | 0.00 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | 1.28 | 1.62 | 1.36 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.63 | -0.54 | -0.61 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -0.82 | -0.61 | -0.04 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.15 | 0.62 | 0.91 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -6.40 | -5.75 | -5.43 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 3.72 | 3.31 | 3.13 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 4.11 | 4.66 | 4.76 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -8.73 | -7.39 | -7.09 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -3.31 | -3.55 | -3.29 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.31 | -0.28 | -0.25 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -0.04 | 0.94 | 1.72 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 6.11 | 2.86 | 2.75 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -2.19 | -1.40 | -1.17 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -0.54 | 0.41 | 0.70 |
| MD | 0.33 | 1.14 | 1.41 | |||||
| MAD | 3.32 | 2.80 | 2.91 | |||||
| RMSD | 4.64 | 3.90 | 4.02 | |||||