High-Accuracy Theoretical Thermochemistry of Fluoroethanes

A highly accurate coupled-cluster-based ab initio model chemistry has been applied to calculate the thermodynamic functions including enthalpies of formation and standard entropies for fluorinated ethane derivatives, C2H x F6–x (x = 0–5), as well as ethane, C2H6. The invoked composite protocol inclu...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2014-07, Vol.118 (26), p.4824-4836
Hauptverfasser:	Nagy, Balázs, Csontos, Botond, Csontos, József, Szakács, Péter, Kállay, Mihály
Format:	Artikel
Sprache:	eng
Schlagworte:	Derivatives Enthalpy Entropy Entropy of formation Estimates Ethane Fluorination Mathematical models
Online-Zugang:	Volltext
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