Evaluation of accuracy of ideal-gas heat capacity and entropy calculations by density functional theory (DFT) for rigid molecules

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F12%3A00437181" target="_blank" >RIV/68378271:_____/12:00437181 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1021/je201095b" target="_blank" >http://dx.doi.org/10.1021/je201095b</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/je201095b" target="_blank" >10.1021/je201095b</a>

Result language

angličtina

Original language name

Evaluation of accuracy of ideal-gas heat capacity and entropy calculations by density functional theory (DFT) for rigid molecules

Original language description

Quantum mechanical calculations, coupled with statistical thermodynamics, provide a means to obtain thermodynamic properties of ideal gas. In this work, we performed density functional theory (DFT) and statistical thermodynamic calculations of ideal-gasheat capacities and entropies for a set of 93 rigid molecules, which do not contain large amplitude motions, such as internal rotations or ring puckering, and for which reliable reference data were found in the literature. The effect of the size of basissets and scale factors was systematically examined and statistically evaluated. The absolute average percentage deviations of the heat capacities and entropies calculated using unscaled harmonic frequencies from reference values were less than 2.5% forall of the basis sets studied. Both heat capacities and entropies were, however, systematically underestimated, and the relative deviations of heat capacities showed a significant temperature dependence with a maximum deviation near ambie

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2012

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical and Engineering Data

ISSN

0021-9568

e-ISSN

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Volume of the periodical

57

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

6

Pages from-to

227-232

UT code for WoS article

000298978900035

EID of the result in the Scopus database

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