Geometries of transition-metal complexes from density-functional theory

Journal of Chemical Theory and Computation

Volumn 2, Issue 5, 2006, Pages 1282-1290

  Bühl, Michael ^a   Kabrede, Hendrik ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33846036656     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct6001187     Document Type: Article

References (99)

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90. Computed at BP86/AE1; specific values for the compounds of this study are collected in Table S2 of the Supporting Information (9 complexes with 15 bonds in total). Here, the computed zero-point corrections to bond distances range from 0 to +0.4 pm for metal-ligand single bonds and from +0.6 to +0.7 pm for metal-carbon distances involving π-bonded ligands. Unfortunately, computation of these corrections for all molecules of the test set would be a formidable task beyond the scope of the present paper.
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