CNDO/2 Calculations for Organohalides
TH Spurling and DA Winkler
Australian Journal of Chemistry
39(2) 233 - 237
A CNDO/2 parameterization for performing semiempirical molecular orbital calculations for organic molecules containing bromine and iodine is presented; the results are superior to those from other parameterizations, and generally agree with ab initio calculations and experiment.
Full text doi:10.1071/CH9860233
© CSIRO 1986