Density functional: TPSS
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 | -0.80 | -1.26 | 1.61 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -18.48 | -10.58 | -9.33 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -4.08 | -4.39 | -4.21 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -45.52 | -24.46 | -20.65 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -8.68 | -7.32 | -5.62 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -2.42 | -2.58 | -2.75 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -10.50 | -6.46 | -5.77 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 28.23 | 19.75 | 19.35 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -5.39 | -3.60 | -2.99 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -4.25 | -3.60 | -2.76 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -5.81 | -5.05 | -5.54 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | 0.05 | -0.01 | -0.01 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -4.73 | -4.49 | -3.79 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.84 | -1.16 | -0.48 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.84 | -4.68 | -3.97 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -0.60 | -1.50 | -1.21 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -8.34 | -7.31 | -7.16 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -13.59 | -11.26 | -10.86 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -0.34 | -0.87 | -0.12 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.29 | -1.37 | -1.01 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -12.42 | -10.58 | -9.31 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 16.00 | 10.75 | 10.62 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -10.88 | -9.41 | -8.90 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.85 | -2.35 | -2.11 |
| MD | -5.18 | -3.91 | -3.21 | |||||
| MAD | 8.87 | 6.45 | 5.84 | |||||
| RMSD | 13.48 | 8.72 | 7.94 | |||||