Density functional: revTPSSh
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 | -2.83 | -2.85 | -0.75 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -11.18 | -4.48 | -3.22 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.56 | -1.86 | -1.59 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -30.51 | -11.73 | -8.93 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -3.97 | -2.93 | -1.25 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -0.85 | -0.90 | -1.20 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -6.49 | -3.07 | -2.40 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 18.93 | 12.22 | 11.00 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -4.54 | -2.68 | -2.38 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -4.57 | -4.11 | -3.28 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -4.17 | -3.55 | -3.95 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.11 | -0.01 | -0.15 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -5.71 | -5.34 | -4.76 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -2.95 | -2.33 | -1.75 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.58 | -4.58 | -3.95 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -1.13 | -1.67 | -1.68 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -2.61 | -1.82 | -1.60 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.86 | -8.83 | -8.45 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.43 | -2.91 | -2.25 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.06 | -0.86 | -0.69 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -6.12 | -4.55 | -3.30 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 11.80 | 7.38 | 7.11 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -7.18 | -5.99 | -5.48 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.43 | -2.09 | -1.89 |
| MD | -3.67 | -2.48 | -1.95 | |||||
| MAD | 6.23 | 4.11 | 3.46 | |||||
| RMSD | 9.10 | 5.15 | 4.44 | |||||