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Data availability The protein structure from accession codes 1e17 (FOXO4 FHD) was obtained from the PDB at All other data are available from the corresponding author upon reasonable request

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As a result of this strong orbital mixing and electron transfer during the CASSCF(14,13) geometric optimization, the Co-C and Co-O bond lengths in cyanocobalamin, methylcobalamin, and aquacobalamin increase steadily until they entirely break at the end of the optimization process