Nakano, H.; Barton, T. R.; Gordon, M.S. "The Ring Opening of Silacyclobutane" J. Am. Chem. Soc. in press.
There are four Intrisic Reaction Coordinate (IRC) paths available. The files are described below and all four are available in either xyz format or MacMolPlt binary format (MacMolPlt format includes energies and other information).
- SiC_Decomp_IRC: decomposition of ring by SiC bond breaking. (xyz file)
- Concerted MCSCF IRC: decomposition of ring by concerted pathway. (xyz file)
- CSiCCstr_IRC: dissociation of SiC bond to form products. (xyz file)
- SiCCCstr_IRC: dissociation of CC bond to form products. (xyz file)
- All four files in MacMolPlt binary format.