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. 2020 May 27;142(25):10942–10954. doi: 10.1021/jacs.9b13769

Figure 5.

Figure 5

Potential energy surfaces at the CASPT2//CASSCF and CASSCF levels from the S1 minimum to the S1/S0 conical intersection for (A) silabenzene and (B) the pyridinium cation. Respective NICS(1)zz for (C) silabenzene and (D) the pyridinium cation. For further computational details, see Supporting Information, section 7.2.