Geometry of 3-Substituted systems

Entry 1: Geometry of 3-Substituted systems.

Select 'Export' (clicking the right mouse button when it is on the molecule) to get coordinates as MOPAC or Gaussian files.

Click on the desired structure to get the corresponding MOPAC or Gaussian input files.

 

TS1 (MNDO-d)

TS2 (MNDO-d)