Geometries of third-row transition-metal complexes from density-functional theory

Journal of Chemical Theory and Computation

Volumn 4, Issue 9, 2008, Pages 1449-1459

  Bühl, Michael ^a,b   Reimann, Christoph ^a,b   Pantazis, Dimitrios A ^a,b   Bredow, Thomas ^a,b   Neese, Frank ^a,b  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 58149236843     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct800172j     Document Type: Article

References (116)

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106. See: Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Weinheim, 2001; and the extensive bibliography therein.
107. Because we had not tested the PBE1 functional, which performs so well for the geometries of the heavier metal complexes, in our initial study on the 3d congeners, we have now reoptimized the latter set at the PBE1/AE1 level. For this set alone, this level affords mean and standard deviations of-1.4 and 1.8 pm, respectively, for the equilibrium geometries, and-0.9 and 1.8 pm, respectively, for the effective geometries.
108. 3(NO) were erroneously given as zero in Table 1 of ref 7b, whereas they should read 0.45 and 0.64 pm for the Co-N and Co-C bonds, respectively. We apologize for this oversight, which affects the final assessment of the whole set only marginally, and does not alter any of the qualitative conclusions.
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