Hello,
While running G09, I developed a question about the spin state of transition-state for radical-radical coupling. Below image briefly explains my question.
When optimizing TS for radical-radical coupling (although it is mostly known that activation barrier of these types of reactions are almost negligible), should I set the spin state for TS as singlet (0,1) ? or triplet (0,3) ?
Also, if I were to run QST3 for obtaining this TS,
is it correct to set the spin state of starting materials (INT1+INT2) as triplet (0,3)?
Thanks!
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