Locating potential energy surface minima to determine the most stable spatial arrangements of molecules.
Calculating zero-point energy and thermodynamic properties (Enthalpy, Gibbs Free Energy). 3. Predicting Spectroscopy
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Predicting IR, Raman, and NMR spectra while confirming whether a optimized structure represents a true minimum or a transition state.
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Calculating enthalpies and Gibbs free energies of reaction.
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