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On Comparison of Experimental Thermochemical Data with G3 Theory

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Larry A. Curtiss,*^† Krishnan Raghavachari,^‡ Paul C. Redfern,^† Gary S. Kedziora,^§ and John A. Pople^§

Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, Illinois 60439, Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974, and Department of Chemistry, Northwestern University, Evanston, Illinois 60208

J. Phys. Chem. A, 2001, 105 (1), pp 227–228

DOI: 10.1021/jp0026585

Publication Date (Web): December 7, 2000

Section:

Thermodynamics, Thermochemistry, and Thermal Properties

Abstract

The results of assessments of methods for computing molecular thermochemical data can depend significantly on how comparison with experimental data is done. This is illustrated for two cases involving G3 theory: the energy of SiF₄ and the G2/97 test set.

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This article has been cited by 11 ACS Journal articles (5 most recent appear below).

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Polyfunctional Methodology for Improved DFT Thermochemical Predictions
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IR Photodissociation Spectroscopy and Theory of Au⁺(CO)_n Complexes: Nonclassical Carbonyls in the Gas Phase
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Reaction Paths of the [2 + 2] Cycloaddition of XCY Molecules (X, Y = S or O or CH₂). Ab Initio Study
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Comparison of Model Chemistry and Density Functional Theory Thermochemical Predictions with Experiment for Formation of Ionic Clusters of the Ammonium Cation Complexed with Water and Ammonia; Atmospheric Implications
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History

Published In Issue January 11, 2001
Received July 26, 2000
Revised October 16, 2000

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Article

On Comparison of Experimental Thermochemical Data with G3 Theory

Abstract

Citing Articles

Kinetics of Al + H₂O Reaction: Theoretical Study

Kinetics of Al + H₂O Reaction: Theoretical Study

Polyfunctional Methodology for Improved DFT Thermochemical Predictions

Polyfunctional Methodology for Improved DFT Thermochemical Predictions

IR Photodissociation Spectroscopy and Theory of Au⁺(CO)_n Complexes: Nonclassical Carbonyls in the Gas Phase

IR Photodissociation Spectroscopy and Theory of Au⁺(CO)_n Complexes: Nonclassical Carbonyls in the Gas Phase

Reaction Paths of the [2 + 2] Cycloaddition of XCY Molecules (X, Y = S or O or CH₂). Ab Initio Study

Reaction Paths of the [2 + 2] Cycloaddition of XCY Molecules (X, Y = S or O or CH₂). Ab Initio Study

Comparison of Model Chemistry and Density Functional Theory Thermochemical Predictions with Experiment for Formation of Ionic Clusters of the Ammonium Cation Complexed with Water and Ammonia; Atmospheric Implications