The Computational Results Database currently contains over 113,000 entries covering 365 molecules and 41 atoms.  It includes such items as:

• Molecular structures

• Harmonic frequencies

• Atomization energies, ionization energies, electron affinities

• Total energies

• Corresponding experimental values and references

• Theoretical references

Although the database covers a wide range of methods, such as density functional theory, Hartree-Fock and Moller-Plesset theory, the emphasis is on higher level methods that are capable of recovering a significant fraction of the correlation energy.  These include complete active space configuration interaction wave functions and coupled cluster methods, such as CCSD(T), CCSDT and CCSDTQ.  A limited number of full configuration interaction results are available.

New additions include explicitly correlated methods.