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. 2025 Sep 15;26(18):8989. doi: 10.3390/ijms26188989
ROS Reactive Oxygen Species
O2 Superoxide anion radical
H2O2 Hydrogen peroxide
1O2 Singlet oxygen
OH Hydroxyl radical
H2O2+ Protonated hydrogen peroxide
H2O2 Deprotonated hydrogen peroxide
OH Hydroxide ion
H+ Hydrogen ion or proton
H2O Water
HO2 Perhydroxide ion
O2H Hydroperoxyl radical
e Electron
h+ Hole
T Triplet state
S Singlet state
D Doublet state
G°, E° Standard Gibbs free energy and total energy
ΔG Change in Gibbs Free Energy
ΔE Change in Energy
ΔG0 Standard change in Gibbs Free Energy
dO-O, dO-H Bond distances between O atoms and between O and H atoms
νO-O, νO-H Vibrational frequencies of O-O and O-H bonds
μ Dipole moment
R2 Electronic spatial extent
ZPE Zero-Point Energy
B3LYP Becke, 3-parameter, Lee-Yang-Parr
SCF Self-Consistent Field
PCM Polarizable Continuum Model
MP2 Moller-Pleset 2