On the HCN – HNC Energy Difference

The value for the HCN → HNC 0 K isomerization energy has been investigated by combining state-of-the-art electronic structure methods with the Active Thermochemical Tables (ATcT) approach. The directly computed energy difference between HCN and HNC at the HEAT-456QP level of theory is 5236 ± 50 cm–1...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2015-11, Vol.119 (44), p.10929-10934
Main Authors: Nguyen, Thanh L, Baraban, Joshua H, Ruscic, Branko, Stanton, John F
Format: Article
Language:English
Subjects:
Active Thermochemical Tables
astrochemistry
combustion
isomerization
thermochemistry
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