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The performance of the new 6‐31G ## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls
Author(s) -
Bolshakov Vladimir I.,
Rossikhin Vladimir V.,
Voronkov Eugene O.,
Okovytyy Sergiy I.,
Leszczynski Jerzy
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20596
Subject(s) - basis set , basis (linear algebra) , chemistry , computational chemistry , series (stratigraphy) , molecular vibration , transition metal , bond length , propagator , atomic physics , molecule , physics , quantum mechanics , density functional theory , mathematics , geometry , paleontology , biochemistry , organic chemistry , biology , catalysis
The performance of the newly proposed 6‐31G ## basis set for calculating the equilibrium structure and vibrational frequencies of transition metal carbonyl complexes has been studied at the HF and DFT levels of theory. The 6‐31G ## basis set has been constructed by augmentation of the 6‐31G basis set by diffuse and polarization functions, which are generated from the corresponding 6‐31G basis AOs response functions obtained in the frame of propagator approach. The predicted values of bond distances and vibrational frequencies for the title compounds are in good agreement with the experimental data. The relative energies and HOMO‐LUMO gaps were also estimated for the series of MCO complexes. © 2007 Wiley Periodicals, Inc.J Comput Chem 28: 778–782, 2007