xTB / CREST

GFN2-xTB and GFN-FF single points, geometry optimizations, and harmonic frequencies with IR intensities and thermochemistry, plus CREST conformer–rotamer, tautomer, and protomer ensembles with Boltzmann populations. SMILES and 2D structures are embedded in 3D first. Up to 200 molecules (200 atoms each); CREST modes take up to 10 molecules (120 atoms).
0 molecules ready
Estimated minimum cost: $—

Calculation options

Choose the task, Hamiltonian, and implicit solvent (ALPB). Each molecule is limited to 200 atoms in this mode.

Molecules

Paste molecules or upload a file matching the selected input format. SMILES is one per line; SDF and mol blocks split on $$$$. 3D records keep their coordinates; SMILES and 2D records are embedded with ETKDG and relaxed with MMFF94 first.

or drop a file here