Toshio et al. Supplementary Table1. Calculated electronic energies (E), zero point energies (ZPE), relative energies ( E), and ZPE corrected relative energies ( E+ ZPE) at the MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVDZ and the MP2/aug-cc-pVTZ levels of theory
Suplementary Table2. Cartesian Coordinates of all isomers.
Suplementary Table2. (continue)
Suplementary Table3. Geometrical parameters and natural atomic charges with hydrogen summed into heavy atoms at the MP2/aug-cc-pVTZ level of theory; bond length(r) is given in Å, angles ( and ) in degrees, and charges (q) in electron units. Toshio et al.