return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Basis Set Extrapolation (BSE) for energies

The following page lists results for calculations using the Dunning-type basis sets cc-pVnZ and aug-cc-pVnZ where n is D, T, or Q.
Also listed is the extrapolation to infinite basis set using these results and an extrapolation of the form r exp(-E/n)

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Rules for chemical formula

Species in the CCCBDB