SSM
single-state mechanism
DHA
dual hydrogen abstraction
BFCET
bond-formation coupled electron transfer
B2W
a basis set consisting of Wachters basis (with polarization and diffuse f) on iron, and 6-31G* on the atoms of the first coordination shell
B3LYP
a hybrid functional used in DFT consisting of 20% Hartree-Fock and 80% Becke88 exchange combined with the Lee-Yang-Parr correlation functional
BHLYP
a hybrid functional used in DFT, consisting of half Hartree-Fock and half Becke88 exchange combined with the Lee-Yang-Parr correlation functional
BLYP
a pure gradient functional used in DFT, consisting of Becke88 exchange combined with the Lee-Yang-Parr correlation functional
BO
ferric benzene oxide
CAM
camphor
CB
cooperative binding
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