Ab initio calculations on halogen-bonded complexes and comparison with density functional methods

@article{Lu2009AbIC,
  title={Ab initio calculations on halogen-bonded complexes and comparison with density functional methods},
  author={Yun-Xiang Lu and Jian-Wei Zou and Ji-Cai Fan and Wen-Na Zhao and Yong-Jun Jiang and Qing-Sen Yu},
  journal={Journal of computational chemistry},
  year={2009},
  volume={30 5},
  pages={725-32}
}
A systematic theoretical investigation on a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both ab initio and density functional methods. Full geometry optimizations are performed at the Moller-Plesset second-order perturbation (MP2) level of theory with the Dunning's correlation-consistent basis set, aug-cc-pVDZ. Binding energies are extrapolated to the complete basis set (CBS) limit by means of two most commonly used… CONTINUE READING