Hopefully, the intrinsic reaction coordinate will be calculated as well.

"Reaction ergodography" along the intrinsic reaction coordinate (IRC) for these dehydrogenation paths clarifies the distinct differences in atomic movement.

The optimized geometries and the solvation energies were obtained and the orbital interaction analysis carried out along the intrinsic reaction coordinate (IRC).

The 1,2-hydrogen migration of hydrogen peroxide has been investigated by abinitio methods and the Intrinsic Reaction Coordinate (IRC) has been constructed.

•NO). The transition state structures, confirmed by normal mode and intrinsic reaction coordinate analysis, indicate that considerable structural reorganization is required for concerted rearrangement of the ground state species.

The study made use of full transition state optimization as well as a tracing of the reaction paths by the intrinsic reaction coordinate (IRC) method of Fukui.