Uncertainties in scaling factors for ab initio vibrational zero-point energies

Journal of Chemical Physics

Volumn 130, Issue 11, 2009, Pages

  Irikura, Karl K ^a   Johnson III, Russell D ^a   Kacker, Raghu N ^a   Kessel, Rüdiger ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

INTELLIGENT CONTROL; INTERNATIONAL COOPERATION;

AB-INITIO; AB-INITIO CALCULATIONS; B3LYP/6-31G; BASIS SETS; GUIDE TO THE EXPRESSION OF UNCERTAINTY IN MEASUREMENTS; HARMONIC FREQUENCIES; INTERNATIONAL ORGANIZATION FOR STANDARDIZATIONS; POLYATOMIC; REFERENCE SETS; SCALING FACTORS; SIGNIFICANT DIGITS; STANDARD UNCERTAINTIES; VIBRATIONAL ANHARMONICITY; ZERO-POINT ENERGIES;

UNCERTAINTY ANALYSIS;

ARTICLE; CHEMICAL STRUCTURE; COMPUTER SIMULATION; QUANTUM THEORY; THERMODYNAMICS; UNCERTAINTY;

COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; THERMODYNAMICS; UNCERTAINTY;

EID: 63149083536     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3086931     Document Type: Article

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