Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets

Journal of Computational Chemistry

Volumn 32, Issue 11, 2011, Pages 2339-2347

  Laury, Marie L ^a   Boesch, Scott E ^b   Haken, Ian ^a   Sinha, Pankaj ^b   Wheeler, Ralph A ^b   Wilson, Angela K ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b DUQUESNE UNIVERSITY   (United States)

Author keywords

basis sets; correlation consistent; density functional; scale factor; vibrational frequencies; zero point energy

Indexed keywords

BASIS SETS; CORRELATION CONSISTENT BASIS SETS; DENSITY FUNCTIONAL; EXPERIMENTAL FREQUENCIES; FUNCTIONALS; HARMONIC VIBRATIONAL FREQUENCIES; HIGH HARMONICS; HYBRID FUNCTIONALS; ORGANIC MOLECULES; SCALE FACTOR; SMALL MOLECULES; THERMAL CONTRIBUTIONS; ZERO-POINT ENERGIES; ZERO-POINT VIBRATIONAL ENERGIES;

LITHIUM COMPOUNDS;

EID: 79958814799     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21811     Document Type: Article

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