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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer-Verlag

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DOI

10.1002/jhet.5570210460

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0948-5023

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DFT tests for group 8 transition metal carbonyl co

Authors: Pipsa Hirva Matti Haukka Minna Jakonen M Andreina Moreno
Publish Date: 2008/01/05
Volume: 14, Issue: 3, Pages: 171-181
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Abstract

The applicability of several popular density functionals in predicting the geometrical parameters and energetics of transition metal carbonyl complexes of iron ruthenium and osmium has been studied The methods tested include pure GGA functionals BLYP BP86 OPBE HCTH PBE VSXC and hybrid GGA functionals B3PW91 B3LYP PBE1PBE MPW1K B972 B1B95 PBE1KCIS The effect of changing the metal basis set from Huzinaga’s allelectron basis to SDD scECP basis was also studied The results show that hybrid functionals are needed in order to describe the backbonding ability of the carbonyl ligands as well as to deal with metalmetal bonds The best general performance when also the computational cost was considered was obtained with hybrid functionals B3PW91 and PBE1PBE which therefore provide an efficient tool for solving problems involving large or medium sized transition metal carbonyl compounds

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