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We have studied the electronic structure (ground and excited states) and g matrix of a model compound for oxomolybdenum enzymes featuring the MoO–dithiolate moiety in Cs symmetry, by means of multiconfigurational second-order perturbation theory (CASPT2) for a range of fold angles (5–29°), i.e. the angle between the S–Mo–S and S–C–C–S planes of the dithiolate ligand. We found no evidence of a suggested...
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