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more..
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13
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0037454154
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Recently, it has been suggested that side chains must be included in modeling cobalamins, based on calculation of the electronic spectrum: Ouyang, L.; Randaccio, L.; Rulis, P.; Kurmaev, E. Z.; Moewes, A.; Ching, W. Y. J. Mol. Struct. (THEOCHEM) 2003, 622. 221. However, other investigations have found no important role of side chains, either for corrins or for porphyrins, e.g., Jensen, K. P.; Mikkelsen, K. V. Inorg. Chim. Acta 2001, 323, 5 and Sigfridsson, E.; Ryde, U. J. Biol. Inorg. Chem. 2003, 8, 273.
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Ching, W.Y.6
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14
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0035968909
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Recently, it has been suggested that side chains must be included in modeling cobalamins, based on calculation of the electronic spectrum: Ouyang, L.; Randaccio, L.; Rulis, P.; Kurmaev, E. Z.; Moewes, A.; Ching, W. Y. J. Mol. Struct. (THEOCHEM) 2003, 622. 221. However, other investigations have found no important role of side chains, either for corrins or for porphyrins, e.g., Jensen, K. P.; Mikkelsen, K. V. Inorg. Chim. Acta 2001, 323, 5 and Sigfridsson, E.; Ryde, U. J. Biol. Inorg. Chem. 2003, 8, 273.
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Recently, it has been suggested that side chains must be included in modeling cobalamins, based on calculation of the electronic spectrum: Ouyang, L.; Randaccio, L.; Rulis, P.; Kurmaev, E. Z.; Moewes, A.; Ching, W. Y. J. Mol. Struct. (THEOCHEM) 2003, 622. 221. However, other investigations have found no important role of side chains, either for corrins or for porphyrins, e.g., Jensen, K. P.; Mikkelsen, K. V. Inorg. Chim. Acta 2001, 323, 5 and Sigfridsson, E.; Ryde, U. J. Biol. Inorg. Chem. 2003, 8, 273.
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0242395621
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note
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For cobalt, we used the basis set in ref 10 with one additional s function (0.0145941) and two f functions (exponents 2.8 and 0.8).
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23
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0242562834
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note
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N2 mechanism.
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