Table 1.

Ab initio energy differences between conformations in small molecules. (Comparison of the energy gaps exhibited by chair–boat flexible molecules. Energies are in eV. C, the energy of the chair configuration; B, the energy of the boat configuration; T, the energy of the transition state. Calculated using B3LYP/6-31G^* on Gaussian '03. E₁ is the difference from transition state to boat, E₂ is the difference from chair to transition state and hence E₃ is the difference from chair to boat.)

molecule	T−B (E1)	T−C (E2)	C−B (E3)
cyclohexane	0.22	0.50	0.28
(1R)-γ-methyl cyclogeranates	0.17	0.33	0.16
(4R)-(−)-carvone	0.27	0.34	0.07