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

Lin, Ching-Yeh
Izgorodina, Ekaterina
Coote, Michelle

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Publication date

December 2015

DOI

10.1021/jp710341h

Publisher

American Chemical Society (ACS)

ISSN

1089-5639

Journal

The Journal of Physical Chemistry A

Citation count (estimate)

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 molecule

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

Abstract

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

Abstract

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