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The electronic spectrum of Co-corrin was calculated with the TDDFT/B3LYP method. The calculated spectrum is compared to the experimental spectrum of vitamin B 12s which is known to be four coordinate in solution. Three basis sets were used in the calculations, one with the 6-311G*++ basis and two with the LANL2DZ+d basis on the cobalt atom. The results are similar for the several longest wave...
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