Evaluation of uncertainty of ideal-gas entropy and heat capacity calculations by density functional theory (DFT) for molecules containing symmetrical internal rotors

Journal of Chemical and Engineering Data

Volumn 58, Issue 5, 2013, Pages 1382-1390

  Červinka, Ctirad ^a   Fulem, Michal ^a,b   Ruìšžička, Květoslav ^a  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b INSTITUTE OF PHYSICS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATED VALUES; CAPACITY CALCULATIONS; DENSITY FUNCTIONAL THEORIES (DFT); HARMONIC OSCILLATORS; HINDERED ROTORS; LOW AND HIGH FREQUENCIES; PERCENTAGE DEVIATION; THERMOPHYSICAL DATA;

DENSITY FUNCTIONAL THEORY; ENTROPY; MOLECULES; SPECIFIC HEAT;

RIGID ROTORS;

EID: 84877715645     PISSN: 00219568     EISSN: 15205134     Source Type: Journal    
DOI: 10.1021/je4001558     Document Type: Article

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