Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
| label | relative energy (kJ mol–1) | structure | imaginary frequency (cm–1) |
|---|---|---|---|
| 5a | 0 | ground state | |
| TS-Ib | 22.9 | oscillation barrier | i55 |
| TS-IIb | 33.9 | sliding barrier | i55 |
| TS-IIIb | 68.6 | gearing barrier | i71 |
Optimized to the local energy minimum.
Optimized to the first-order saddle point.
