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. 2021 Jun 16;125(24):5237–5245. doi: 10.1021/acs.jpca.1c01685

Table 2. Calculated Energy Differences (XMS-CASPT2/cc-pVTZ) between the Minima for the S0 and S1 States of Each Molecule and Their S2S1 MECIs.

molecule ΔE (0–0, S1 ← S0) (eV) ΔE (S2/S1 ← S0) (eV)
benzene 4.72 5.86
toluene 4.60 5.49
aniline 4.29 4.81
fluorobenzene 4.69 5.28
phenol 4.53 5.63