return to home page


Basis Set Extrapolation (BSE) for bond lengths

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 the the extrapolation to infinite basis set using these results and an extrapolation of the form r exp(-E/n)

Select species

Enter formula

Rules for chemical formula

Species in the CCCBDB