The thermochemistry of these species is calculated with quantum chemistry methods. Geometries and vibrational frequencies are determined from B3LYP DFT methods. Energetics are calculated from high levels of theory—CCSD(T) and larger basis sets for Ta, O, and H.
5 Thermochemistry & Thermodynamics ... NOTES: Thermodynamics. ENTROPY PART I ENTROPY PART II FREE ENERGY CALCULATIONS putting it all together SUMMARY OF ENTROPY ...
View CHEM 150 HO 4 - Thermochemistry (Calculations).pdf from CHEMISTRY 150 at Lusaka Apex Medical University, Lusaka.
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