How accurate are approximate methods for evaluating partition functions for hindered internal rotations?
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
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry A|
|01_Lin_How_accurate_are_approximate_2008.pdf||327.08 kB||Adobe PDF||Request a copy|
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