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. Author manuscript; available in PMC: 2014 Apr 19.
Published in final edited form as: J Org Chem. 2013 Mar 22;78(8):4037–4048. doi: 10.1021/jo400350v

Table 1.

Natural orbital occupancies of frontier orbitals, and activation energies in the transition statesa

HOMO LUMO CASPT2 UB3LYPb
TS1-A 1.42 0.58 21.5 19.9c
TS1-B 1.24 0.76 22.5 15.8
TS1-C 1.64 0.37 19.5 20.0
a

CASPT2(10,10)/cc-pVTZ, energies in kcal/mol

b

UB3LYP/6–311++G(d, p)

c

24.2 kcal/mol with RB3LYP/6–311++G(d, p)