Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?

Journal of Chemical Physics

Volumn 138, Issue 4, 2013, Pages

  Pfeiffer, Florian ^a   Rauhut, Guntram ^a   Feller, David ^b   Peterson, Kirk A ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONIC CONTRIBUTIONS; ANHARMONIC CORRECTION; BASIS SETS; BASIS-SET LIMITS; CCSD; CORRELATED METHODS; CORRELATION CONSISTENT BASIS SETS; HARMONIC FREQUENCY; MODAL EXPANSION; SECOND ORDER PERTURBATION THEORY; STANDARD DEVIATION; VIBRATIONAL CONFIGURATION-INTERACTION; ZERO-POINT VIBRATIONAL ENERGIES;

MOLECULES;

THERMOCHEMISTRY;

EID: 84873599291     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4777568     Document Type: Article

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