THE NEGLECT OF BASIS-SET SUPERPOSITION ERROR IN THE ACCURATE THEORETICAL DETERMINATION OF HEATS OF FORMATION

We investigate the effect of neglecting the basis set superposition er ror in the theoretical determination of DELTAH(f). We show that this e rror is, in fact, larger than the claimed accuracy of recent computati ons of theoretical heats of formation. We further demonstrate that neg lecting the basis set superposition error correction can lead to impro ved agreement between experimental values and those obtained theoretic ally using small to moderate sized basis sets. In light of the size of this error, however, some caution should be used when assessing the a ccuracy of a theoretical method in which the basis set superposition e rror is neglected.