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

Figure 4.

Figure 4

(A) Potential energy surface of benzene in the S1 state from S1 planar minimum (D6h symmetry) until the S1/S0 conical intersection. The experimentally determined activation energy (∼8.6 kcal/mol) given in ref (69) is indicated by a line. (B) The NICS(1)zz at the various structures along the IRC. Geometries were calculated at the SA4-CASSCF(6,6)/ANO-RCC-VTZP level, energies were obtained at the MS4-CASPT2(6,6)/ANO-RCC-VTZP level, and NICS(1)zz values were determined at the CASSCF(6,6)/6-31++G(d,p) level. The plane defined by the C1, C2, C4, and C5 atoms was used to define the central position of the ghost atom located 1 Å below the plane (displayed as a green dot in the inset) for NICS. For computational details and NICS values in the opposite direction, see Figure S47.