Quantum Chemistry
DFT Calculations
Density functional theory workflows for geometry optimisation, frequency analysis, HOMO–LUMO gaps, MEP surfaces, NBO and reaction energetics with carefully chosen functionals and basis sets.
4.9 (132 reviews)3-7 daysFrom $199
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What you receive
- Optimised geometries + coordinates
- Frontier molecular orbital analysis
- IR / Raman / UV-Vis spectra
- Energy and thermochemistry tables
Software stack
- Gaussian 16
- ORCA
- GaussView
- Multiwfn
Typical turnaround
3-7 days from protocol sign-off.
Research requirements
Share the details now and we'll validate feasibility before you pay.