NH3 : Ammonia
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NH3 : Ammonia
Collection of spectroscopic data: vibrational frequencies, rotational constants, electronic energies, and enthalpies of formation.
Calculation of thermodynamic properties as a function of temperature under thermal equilibrium and non-equilibrium conditions: heat capacity at constant pressure (Cp), enthalpy (h), entropy (s), Gibbs free energy (g), internal partition function (Zint), and translational partition function (Ztr).
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2026-06-12
