geometry optimization of
stable molecules, reactive intermediates, and transition structures
prediction of activation
barriers and energies of reaction
characterization of transition
states (using frequency and intrinsic reaction coordinate (IRC) calculations)
conformational analysis of
small molecules
geometries and energetics of
organometallic systems (using effective core potential and all-electron
methods)
geometries, binding energies,
and orbital interactions of organic molecules on metal surfaces
solvent effects (using
continuum SCRF solvation models)
characterization of multicenter
bonding
prediction of singlet-triplet
gaps for carbenes and diradicals
prediction
of 1H, 13C and 15N NMR chemical shifts
prediction of proton affinities,
ionization energies, and electron affinities
prediction of kinetic and
equilibrium isotope effects
"quantification"
of aromaticity (using nucleus-independent chemical shift (NICS) calculations)
quantification of supramolecular
stabilization (using theozymes)