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

Journal of Chemical and Engineering Data

Volumn 57, Issue 1, 2012, Pages 227-232

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

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b INSTITUTE OF PHYSICS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; HARMONIC FREQUENCY; HEAT CAPACITIES; IDEAL GAS; INTERNAL ROTATIONS; LARGE-AMPLITUDE MOTION; NEAR-AMBIENT TEMPERATURES; PERCENTAGE DEVIATION; QUANTUM-MECHANICAL CALCULATION; REFERENCE DATA; REFERENCE VALUES; RELATIVE DEVIATIONS; RIGID MOLECULES; RING-PUCKERING; SCALE FACTOR; SINGLE-VALUE; TEMPERATURE DEPENDENCE; TEMPERATURE DEPENDENT; WAVE NUMBERS;

ENTROPY; MECHANICAL PROPERTIES; QUANTUM THEORY; SPECIFIC HEAT; STATISTICAL MECHANICS; TEMPERATURE DISTRIBUTION; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 84855877069     PISSN: 00219568     EISSN: 15205134     Source Type: Journal    
DOI: 10.1021/je201095b     Document Type: Article

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