Computational Chemistry
A web-based platform for xTB semi-empirical quantum chemistry calculations. Submit molecular structures, run optimizations and frequency analyses, and download results — all from your browser.
Available NowMolfocus DFT provides a simple web interface to the powerful xTB (extended Tight Binding) computational chemistry engine, developed by the Grimme group at the University of Bonn.
Upload molecular structures in XYZ, MOL, SDF, or PDB format and run geometry optimizations at the GFN2-xTB level of theory.
Compute vibrational frequencies, IR spectra, and thermochemical properties. Verify stationary points as minima or transition states.
No installation required. Access the platform from any device with a browser. Submit jobs and retrieve results remotely.
Upload multiple structures and process them sequentially. Download all results as a ZIP archive.
Drag and drop an XYZ, MOL, SDF, or PDB file, or paste coordinates directly.
Choose geometry optimization, single-point energy, or frequency analysis. Set charge and multiplicity.
Submit the job and track progress in real time. The platform queues multiple jobs automatically.
Retrieve optimized structures, energy values, vibrational frequencies, and detailed output logs.