BP86	GGA functional with Becke exchange and Perdew correlation
B3PW91	Hybrid functional with Becke exchange and Perdew Wang correlation
COSMO	Conductor-like Screening Model for solvation
Cys	Cysteine
DFT	Density Functional Theory
DHA	Dehydroalanine
GAPDH	Glyceraldehyde 3-phosphate dehydrogenase
GGA	Generalized Gradient Approximation
GPx	Glutathione Peroxidase
GTO	Gaussian Type Orbital
IMPase	Inositol MonoPhosphatase
OLYP	GGA functional with OPTX exchange and LYP correlation
OPBE	GGA functional with OPTX exchange and PBEc correlation
D3(BJ)	Dispersion correction (D3) by Grimme with damping function
HOMO	Highest Occupied Molecular Orbital
LUMO	Lowest Unoccupied Molecular Orbital
MeCys	Methyl Cysteine
MEP	Molecular Electrostatic Potential
MPn	Møller Plesset perturbative method of order n
MeSec	Methyl Selenocysteine
NMR	Nuclear Magnetic Resonance
PC	Product Complex
PCM	Polarizable Continuum Model
PES	Potential Energy Surface
QCISD(T)	Quadratic Configuration Interaction with Single Double (Triple) excitations
QM	Quantum Mechanics
QZ4P	uncontracted set of Slater-type orbitals of quadruple-ζ quality, augmented with four sets of polarization functions per atom
RC	Reactant Complex
SAPE	Solvent Assisted Proton Exchange
Sec	Selenocysteine
S-GPx	Sulfur mutant of glutathione peroxidase
SMD	Solvation Model based on Density
STO	Slater Type Orbital
Tec	Tellurocysteine
Te-GPx	Tellurium mutant of glutathione peroxidase
TS	Transition State
TZP	uncontracted set of Slater-type orbitals of triple-ζ quality, augmented with one set of polarization functions per atom
TZ2P	uncontracted set of Slater-type orbitals of triple-ζ quality, augmented with two sets of polarization functions per atom
XC	Exchange- Correlation
ZORA	Zeroth Order Regular Approximation