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Volumn 42, Issue 9, 2003, Pages 2867-2877

Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes

Author keywords

[No Author keywords available]

Indexed keywords

COBALT DERIVATIVE; METAL COMPLEX; RHENIUM; TRANSITION ELEMENT;

EID: 0038636252     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic020580w     Document Type: Article
Times cited : (94)

References (89)
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    • note
    • Individual rotatory and oscillator strengths as well as the exact values of the excitation energies change somewhat depending on the basis set, the chosen functional, etc., but the simulated spectra are very similar. Therefore the differences are insignificant for a comparison with the experimental spectra.


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