Model chemistry

1.

Model chemistry
PM6
APFD/6-311+G(d,p)
wB97XD/6-311+G(d,p)
Ea(I-II)
1,30
2,14
Ea(II-I)
3,88
4,18
TS
Ea(I)
1,5 – Sigmatropic shift
Ea(II)
I
II