Friday, October 22, 2010

New 10 terms

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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