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 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.
Your consent to our cookies if you continue to use this website.