Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | i1e | i1p | -1 | 1 | 71.01 | 3.36 | 6.84 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -16.98 | -13.98 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -7.66 | -7.11 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -32.15 | -26.64 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -13.34 | -10.36 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -4.61 | -4.66 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -9.12 | -7.68 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 27.17 | 25.17 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -1.23 | -0.47 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.02 | -0.49 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -3.28 | -4.08 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | 0.24 | -0.05 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.00 | -1.16 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.11 | 1.15 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -10.28 | -8.75 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -1.48 | -1.07 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -13.49 | -13.01 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.80 | -10.59 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 2.15 | 3.29 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.90 | -0.62 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -17.53 | -14.99 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 15.40 | 13.97 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -14.12 | -12.76 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.03 | -0.66 |
| MD | -4.73 | -3.70 | |||||
| MAD | 8.77 | 7.90 | |||||
| RMSD | 12.23 | 10.80 | |||||