Conformer analysis
Search molecular conformers and compare temperature populations, electronic properties and weighted IR spectra in one workspace.
Search conformers with CREST, then compare electronic-energy Boltzmann populations at a chosen temperature. Reuse the ensemble to calculate GFN2-xTB electronic properties or population-weighted harmonic IR spectra. Inspect individual structures, relative energies and spectral population coverage, and export populations or spectra.
Method references: GFN2-xTB method · tblite