Density functional: LC-ωhPBE
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 | -5.06 | -4.76 | -3.09 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | 3.66 | 10.29 | 11.21 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 2.55 | 2.25 | 2.51 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -4.75 | 14.29 | 15.75 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 11.04 | 12.15 | 13.60 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 11.21 | 11.28 | 10.88 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | 1.93 | 5.35 | 5.81 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | -15.82 | -22.12 | -23.28 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -1.87 | 0.09 | 0.16 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.45 | 0.03 | 0.77 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | 9.64 | 10.30 | 9.85 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -1.02 | -0.87 | -1.06 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.49 | -2.04 | -1.61 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.20 | -0.54 | -0.06 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.37 | -4.36 | -3.83 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -0.42 | -0.85 | -0.94 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 12.19 | 12.96 | 13.15 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -3.65 | -1.59 | -1.38 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -6.39 | -6.88 | -6.20 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.47 | -0.25 | -0.13 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | 4.65 | 6.25 | 7.30 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 2.88 | -1.40 | -1.57 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | 2.82 | 3.95 | 4.43 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.54 | -0.21 | -0.09 |
| MD | 0.54 | 1.80 | 2.17 | |||||
| MAD | 4.71 | 5.63 | 5.78 | |||||
| RMSD | 6.28 | 8.00 | 8.35 | |||||