Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane

Journal of Chemical Physics

Volumn 129, Issue 16, 2008, Pages

  Balabin, Roman M ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BUTANE; CONFORMATIONS; CORRELATION METHODS; HYDROCARBONS; INFRARED SPECTROGRAPHS; LIQUEFIED PETROLEUM GAS; PARAFFINS;

AB INITIO CALCULATIONS; BASIS SET SUPERPOSITION ERRORS; BASIS SETS; CCSD; COMPLETE BASIS SETS; COUPLED CLUSTERS; DOUBLE SUBSTITUTIONS; ELECTRON CORRELATION METHODS; ENTHALPY DIFFERENCES; ERROR SOURCES; GAUCHE CONFORMATIONS; N BUTANES; NONITERATIVE; NORMAL ALKANES; POINT ENERGIES; RELATIVE ENERGIES; TRIPLE EXCITATIONS;

HEXANE;

EID: 55349093934     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2997349     Document Type: Article

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35. See EPAPS Document No. E-JCPSA6-129-004840 for conformer geometries (tables and figures) and tables with standard energies, BSSE-corrected energies, and BSSE corrections for n -butane and n -hexane conformers. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.