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

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

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

Date

2008

Authors

Lin, Ching-Yeh

Izgorodina, Ekaterina

Coote, Michelle

Publisher

American Chemical Society

Abstract

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