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Volumn 15, Issue 1, 1996, Pages 105-117

Structure and bonding of the transition-metal carbonyl complexes M(CO)5L (M = Cr, Mo, W) and M(CO)3L (M = Ni, Pd, Pt; L = CO, SiO, CS, N2, NO+, CN- , NC-, HCCH, CCH2, CH2, CF2, H2)

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EID: 0001053921     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om950697a     Document Type: Article
Times cited : (195)

References (138)
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    • note
    • ECP calculations are not genuine ab initio methods, because the core electrons are not calculated explicitly. However, it has been recognized that for calculating valence properties such as geometries, bond energies, and vibrational frequencies, the error introduced by the well-parameterized ECP approximation is negligible compared with the inherent errors of the basis set truncation and the approximate calculation of the correlation energy.
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    • note
    • The labelling of σ and π symmetry of the complexes is made in regard to the metal - ligand axis. In some cases a σ-symmetric orbital in a complex has symmetry for the ligand. For example, the π orbital of acetylene has σ symmetry in the complex.


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