Mean deviation (MD), mean average deviation (MAD), root-mean-square deviation (RMSD), and standard deviation (SD) for absolute entropies obtained at different theoretical levels in comparison to experimental data. All values correspond to standard entropies at 298.15 K in cal mol−1 K−1. Three outliers have been removed for the final GFN-FF results (see text).
| S RRHO | B97-3c | B3LYP-D3/TZ | UM-VTa | ||
|---|---|---|---|---|---|
| S conf | GFN-FF | GFN2-xTB | GFN-FF | GFN2-xTB | |
| LBH set | |||||
| MD | 0.32 | 0.23 | 0.23 | 0.09 | −0.52 |
| MAD | 0.59 | 0.65 | 0.60 | 0.65 | 0.86 |
| RMSD | 0.84 | 0.91 | 0.85 | 0.93 | 1.24 |
| SD | 0.79 | 0.89 | 0.83 | 0.93 | 1.14 |
| Full set | |||||
| MD | 0.21 | 0.15 | 0.24 | 0.07 | — |
| MAD | 0.73 | 0.83 | 0.73 | 0.92 | — |
| RMSD | 1.09 | 1.19 | 1.16 | 1.29 | — |
| SD | 1.08 | 1.19 | 1.15 | 1.30 | — |
a
Values taken from ref. 6.