Calculation time examples
GFN2-xTB calculations
| Molecule | Opt. time | Freq. time |
|---|---|---|
| Caffeine (24 atoms) | < 2 CPU-seconds | 6 CPU-seconds |
| Strychnine (47 atoms) | 11 CPU-seconds | 27 CPU-seconds |
| $\beta$-carotene (96 atoms) | 39 CPU-seconds | 133 CPU-seconds |
HF and DFT calculations
- Caffeine (24 atoms) single-point energy with HF/def2-SVP: 129 CPU-seconds
- Caffeine (24 atoms) single-point energy with M06-2X/def2-SVP: 369 CPU-seconds
