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Investigation of Gaussian4 theory for transition metal thermochemistry.
MedLine Citation:
PMID:  19341257     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
An investigation of the performance of Gaussian-4 (G4) methods for the prediction of 3d transition metal thermochemistry is presented. Using the recently developed G3Large basis sets for atoms Sc-Zn, the G4 and G4(MP2) methods with scalar relativistic effects included are evaluated on a test set of 20 enthalpies of formation of transition metal-containing molecules. The G4(MP2) method is found to perform significantly better than the G4 method. The G4 method fails due to the poor convergence of the Møller-Plesset perturbation theory at fourth-order in one case. The overall error for G4(MP2) of 2.84 kcal/mol is significantly larger than its previously reported performance for molecules containing main-group elements in the G3/05 test set. However, considering the relatively large uncertainties in the experimental enthalpies, the G4(MP2) method performs reasonably well. The performance of other composite methods based on G3 theory [G3(CCSD)//B3LYP and G3(MP2,CCSD)//B3LYP], as well as several density functional methods, are also presented in this paper. The results presented here will assist future development of composite model techniques suitable for use in transition metal-containing systems.
Authors:
Nicholas J Mayhall; Krishnan Raghavachari; Paul C Redfern; Larry A Curtiss
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  113     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2009 Apr 
Date Detail:
Created Date:  2009-04-23     Completed Date:  2009-06-23     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  United States    
Other Details:
Languages:  eng     Pagination:  5170-5     Citation Subset:  -    
Affiliation:
Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.
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