suppl_a.doc 92KB Jun 05 2011 09:30:47 PM
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Mono-Protonated Tripodal Carbenes.
MATRIX WITH THE DISCRETE VALUES FOR EACH ROTATION ANGLE AND ITS CORRESPONDING ENERGY VALUE FOR THE FIRST ROTATION FOR BASIC STRUCTURE. Labels in bold were not used in
The Chemistry of the Carbon-Carbon Triple Bond; John Wiley & Sons: New York, 1978; Vol... CODATA Key Values for
Molecular Mechanical Models for Organic and Biological Systems Going beyond the Atom Centered Two Body Additive Approximation: Aqueous Solution Free Energies of Methanol and
Supplementary material: MP2(full)/6-31G* optimized geometries of the different compounds. included in
Hertwig, Wolfram Koch and Brian F... Geometries were optimized at CCSD(T)/Basis
QCISD(T) energies at the MP2 optimized geometry and the B3LYP energies at the B3LYP optimized geometries, dipole moments calculated at the HF/6-31G* level of theory are in Debyes... a
using analytical HF force constants and tight convergence cutoffs in geometry optimizations.. Units: electronic
