Atomic charges and bond orders.
Geometries: local and global minima, transition states.
Thermodynamics properties: enthalpy, entropy, free energy and heat capacity.
Molecular orbitals and orbital energies.
Spectra: IR, UV-VIS.
NMR chemical shifts.
Electrical properties: dipole, quadrupole, and octupole moments; polarizability and hyperpolarizability.
Electrostatic potentials and isopotentials.
Susceptibility for electrophilic, nucleophilic and radical attack.
QSAR/QSPR properties.
Proteins and enzymes properties: sequence analysis, solvent accessible surface, ligand pocket surface.
Single-point calculations.
Geometry optimization.
Reaction modeling and localization of transition states.
Potential energy maps.
Vibrational frequencies and spectra.
Excited states calculations.
Molecular dynamics simulations.
Conformational analysis.
Automatic proteins sequence alignment (Needleman-Wunsch algorithm).
Docking and scoring a ligand into an active site.
Molecular mechanics: MM2, MM3, and Amber.
The semiempirical methods: MNDO, MINDO/3, AM1, PM3, PM5, Iterative Extended Hückel, INDO/1, INDO2, CNDO/1, CNDO/2, RM1, PDDG/MNDO, PDDG/PM3, ZINDO/S, CNDO/S, CNDO/S2, CNDO/S3, and CNDO/2.
DFT energy functionals: D-VWN, D-PW92, B88-PW91, PW91-PW91, B88-P86, B88-LYP.
DFT basis sets: DZVP, TZVP, 3-21G, 3-21G*, 6-31G, 6-31G*, 6-31G**.
Solvent models: COSMO and Onsager.