Density functional: TPSS1KCIS
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 | -0.65 | -0.21 | 3.55 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -16.96 | -8.67 | -6.10 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -2.79 | -3.09 | -2.62 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -43.37 | -19.75 | -14.32 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -7.21 | -5.52 | -2.66 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -0.28 | 0.46 | -0.39 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -9.59 | -5.20 | -3.99 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 23.07 | 14.86 | 13.28 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -4.95 | -2.45 | -1.71 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -3.49 | -2.75 | -1.34 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -2.77 | -1.59 | -2.39 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.06 | 0.03 | -0.19 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -3.42 | -2.72 | -1.68 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.57 | -0.93 | 0.26 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -9.27 | -7.82 | -6.60 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.39 | -0.21 | 0.22 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -5.89 | -4.81 | -4.44 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -12.09 | -9.31 | -8.82 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -1.26 | -2.27 | -0.60 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.14 | -0.97 | -0.72 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -11.20 | -8.83 | -6.42 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 14.90 | 9.84 | 8.90 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -9.56 | -7.99 | -7.12 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.04 | -1.41 | -1.17 |
| MD | -4.63 | -2.97 | -1.96 | |||||
| MAD | 7.83 | 5.07 | 4.15 | |||||
| RMSD | 12.30 | 7.06 | 5.73 | |||||