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LACV3P is a triple-zeta contraction of LACVP tested in ref. [9]
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note
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x2 y1 depending on the coordinate system) in the porphyrin plane.
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85080596328
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note
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3A″ is already saturated, having one bond to the iron and another bond to hydrogen. Following the oxidation state formalism, this electron comes from the alkyl group.
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24
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85080587957
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unpublished results
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N. Harris, S. Cohen, M. Filatov, F. Ogliaro, S. Shaik, unpublished results.
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