Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born-Oppenheimer corrections for a 'simple' organic molecule

Journal of Molecular Structure: THEOCHEM

Volumn 811, Issue 1-3, 2007, Pages 345-353

  Karton, Amir ^a   Ruscic, Branko ^b   Martin, Jan M L ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Ab initio; Active Thermochemical Tables; Diagonal Born Oppenheimer correction; Ethane; Thermochemistry; W4 theory

Indexed keywords

EID: 34248340900     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.01.013     Document Type: Article

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