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The discrepancies between experiment and theory throughout the long history of vitamin B12 research are caused by the significant influence of the pseudo-Jahn-Teller effect on its biochemical processes, which cannot be accounted for by either the standard density functional theory (DFT) method [88] or the QM-DFT approximation used in most quantum mechanics/molecular mechanics (QM/MM) studies [2, 89]
Erwin, D.H., Laflamme, M., Tweedt, S.M., Sperling, E.A., Pisani, D
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