B3LYP calculation of 17O quadrupole coupling constants in molecules

The B3LYP/6-311 + + G(3df,3p) model for the calculation of O-17 nuclear quadrupole coupling constants (NQCC) in molecules is shown to yield results superior to calculations previously performed at the more demanding MP4 level of theory. For 10 molecules for which experimental NQCCs and accurate molecular structures are known, the root-mean-square difference between the calculated and experimental NQCCs is 0.12 MHz (2.2%). (C) 1998 Published by Elsevier Science B.V. All rights reserved.