Evaluation of Uncertainty of Ideal-Gas Entropy and Heat Capacity Calculations by Density Functional Theory (DFT) for Molecules Containing Symmetrical Internal Rotors

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895428" target="_blank" >RIV/60461373:22340/13:43895428 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/13:00437069
Result on the web
<a href="http://dx.doi.org/10.1021/je4001558" target="_blank" >http://dx.doi.org/10.1021/je4001558</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/je4001558" target="_blank" >10.1021/je4001558</a>

Result language
angličtina
Original language name
Evaluation of Uncertainty of Ideal-Gas Entropy and Heat Capacity Calculations by Density Functional Theory (DFT) for Molecules Containing Symmetrical Internal Rotors
Original language description
The uncertainty of thermophysical data is indispensable information when reporting both experimental and calculated values. In this paper, we present an evaluation of the uncertainty of the ideal-gas entropy and heat capacity calculations by density functional theory (DFT) for molecules containing symmetrical internal rotors. The rigid-rotor harmonic oscillator (RRHO) and one-dimensional hindered rotor (1-DHR) models are compared as well as the effect of the scale factors employed. The calculations of the standard ideal-gas entropy (Sg0) are performed for a selected set of 33 molecules for which reliable reference data were found in the literature. The RRHO model provides Sg0 with the absolute average percentage deviations (sigma r) about 2 % from thereference data. Scaling the frequencies does not lead to any improvement when using the RRHO model. A significant improvement is achieved when the 1-DHR model and scale factors for low and high frequencies are applied simultaneously (sigm
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Project
<a href="/en/project/ME10049" target="_blank" >ME10049: Reliable vapor pressure measurements for electronics and optical coatings</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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