PBDEs	Polybrominated diphenyl ethers
RoHs	The Restriction of the use of Certain Hazardous Substances in Electrical and Electronic Equipment
PBB	Polybrominated biphenyls
DFT	Density functional theory
PM3	Parametrized model 3
AM1	Austin model 1
MNDO	Modified neglect of differential overlap
TCDD	Tetrachlorodibenzodioxin
PCDD	Polychlorinated dibenzo-p-dioxins
PCDFs	Polychlorinated dibenzofurans
B3LYP	Becke-Lee-Yang-Parr hybrid method
CPCM	Conductor-like polarizable continuum model
PES	potential energy surface scan
TS	transition state
IRC	intrinsic reaction coordinated
EA	Electron affinities
EAAda	Adiabatic electron affinities
EAver	Vertical electron affinities
ZPC	Zero-point corrections
LUMO	The lowest unoccupied molecular orbital
HOMO	The highest occupied molecular orbital
RMSE	Root mean square error