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Therefore, we optimized the model transition state for methanethiolate oxidation at the B3LYP/6-31 G* level with the Jaguar (version 10.4) software package 59 and verified the first-order saddle point nature of the transition state with a frequency calculation at the B3LYP/6-31 G* level

Chang AM, Aeschbach D, Duffy JF, Czeisler CA

& Elias, P

Sci Rep 11 , 7781 (2021)
