## Abstract Various density functionals are applied to a number of weakly bound intermolecular ΟβΟ chargeβtransfer (CT) complexes. Most functionals, including the recently developed __m__PWPW91 and __m__PW1PW91, grossly underestimate experimental excitation energies; good agreement is obtained only
β¦ LIBER β¦
Assessment of density functional methods for the study of vanadium and rhenium complexes with thiolato ligands
β Scribed by Jorge S. Gancheff; Pablo A. Denis; F. Ekkehardt Hahn
- Book ID
- 108286029
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 570 KB
- Volume
- 941
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
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## Abstract Theoretical studies of the macrotricyclic tetramine hexaether (SC), its tetraprotonated form SCβ4H^+^, and the corresponding complexes X^β^βSCβ4H^+^ (This expression represents the structural properties of the halide inclusion complex formed though the free ligand SCβ4H^+^ and the halid