Natural Bond Orbitals and the Nature of the Hydrogen Bond.
The charge-transfer component of the energy of interaction between molecules has been a controversial issue for many years. In particular, the values reported from the use of the natural bond orbital analysis of Weinhold and his co-workers are several times larger than those obtained by other methods. I argue that these values are heavily contaminated with basis-set superposition error and are meaningless in the context of intermolecular interactions.
University Chemical Laboratory , Lensfield Road, Cambridge CB2 1EW, U.K.
Anthony J
http://orcid.org/0000-0002-3846-245X
AJ
Stone