Enthalpy difference between conformations of normal alkanes: Effects of basis set and chain length on intramolecular basis set superposition error

Molecular Physics

Volumn 109, Issue 6, 2011, Pages 943-953

  Balabin, Roman M ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

basis set superposition error (BSSE); binding energies; counterpoise; intermolecular interactions (van der Waals forces); normal alkane (n alkane); stereochemistry

Indexed keywords

AB INITIO; BASIS SET SUPERPOSITION ERRORS; BASIS SETS; BENZENE MOLECULES; CARBON AND HYDROGENS; CCSD; COMPLETE BASIS SETS; COUNTERPOISE; DFT CALCULATION; DIFFUSE FUNCTIONS; ENERGY DIFFERENCES; ENTHALPY DIFFERENCES; ERROR SOURCES; FIRST-PRINCIPLES; HIGH QUALITY; MOLECULAR CONFORMERS; N-ALKANES; NORMAL ALKANE; ORDERS OF MAGNITUDE; OUT-OF-PLANE VIBRATIONS; PROTEIN DATA; RELATIVE STABILITIES; VAN DER WAALS;

AMINO ACIDS; BENZENE; BINDING ENERGY; CALCULATIONS; CONFORMATIONS; ELECTRIC CIRCUIT BREAKERS; NUCLEAR ENERGY; POTENTIAL ENERGY; QUANTUM CHEMISTRY; STEREOCHEMISTRY; VAN DER WAALS FORCES;

PARAFFINS;

EID: 79953017107     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2011.558858     Document Type: Article

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