Efficient DLPNO-CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data

Journal of Physical Chemistry A

Volumn 121, Issue 22, 2017, Pages 4379-4387

  Paulechka, Eugene ^a   Kazakov, Andrei ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL EFFICIENCY; ENTHALPY; QUANTUM CHEMISTRY; UNCERTAINTY ANALYSIS;

CALORIMETRIC MEASUREMENTS; COMPUTATIONAL COSTS; COUPLED CLUSTERS; ENTHALPIES OF FORMATION; EXPERIMENTAL VALUES; FORMATION ENTHALPY; NATURAL ORBITALS; QUANTUM-CHEMICAL METHODS;

CHEMICAL COMPOUNDS;

ARTICLE; ENTHALPY; UNCERTAINTY;

EID: 85021157910     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.7b03195     Document Type: Article

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