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. 2021 Jan 11;125(2):570–584. doi: 10.1021/acs.jpca.0c08926

Table 6. Isomerization Stabilization Energies (ISE’s) of C20-4n[n]CM in Their T1 States at UB3LYP/6-311G(d,p) (Normal Print) and UM06-2X/6-311G(d,p) (Italics) Levels.

n PP FU CPD CHD
1 –22.9, –14.1 –25.4, –22.3 –14.2, –12.8 –7.4, –4.4
2 –17.4, –10.3 –24.3, –24.1 –9.5, –1.2 –7.3, –5.1
5 –13.1, –7.8 –19.1, –14.2 8.6, 12.1 8.1, 12.5