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How accurate are approximate methods for evaluating partition functions for hindered internal rotations?

Lin, Ching-Yeh; Izgorodina, Ekaterina; Coote, Michelle

Description

The accuracy of several low-cost methods (harmonic oscillator approximation, CT-Cω, SR-TDPPI-HS, and TDPPI-HS) for calculating one-dimensional hindered rotor (1D-HR) partition functions is assessed for a test set of 644 rotations in 104 organic molecules

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
URI: http://hdl.handle.net/1885/51985
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp710341h

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