Density functional: SOGGA11X
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | i1e | i1p | -1 | 1 | 71.01 | 0.12 | 2.87 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -6.44 | 2.37 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 0.36 | 0.38 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -21.34 | 2.43 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 0.69 | 3.99 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 3.00 | 2.74 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -3.96 | 0.57 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 6.47 | -2.05 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.10 | -0.59 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.03 | -0.48 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | 1.31 | 1.57 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.53 | -0.60 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.76 | -0.55 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.01 | 0.38 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.35 | -1.40 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 1.19 | 0.74 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 0.48 | 1.61 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -7.01 | -4.33 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.47 | -2.16 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.59 | -0.02 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -3.46 | -0.01 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 8.15 | 3.09 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -4.88 | -2.96 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.04 | 0.59 |
| MD | -1.67 | 0.34 | |||||
| MAD | 3.53 | 1.60 | |||||
| RMSD | 5.61 | 2.03 | |||||