The Computational Results Database

 

The Computational Results Database currently contains over 133,000 entries covering 427 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, as well as explicitly correlated variants.  The database also contains the results of around 150 full configuration interaction (FCI) calculations.


New additions include explicitly correlated methods.