Predicting the binding energies of H-bonded complexes: A comparative DFT study

@inproceedings{Tuma1999PredictingTB,
  title={Predicting the binding energies of H-bonded complexes: A comparative DFT study},
  author={Christian Tuma and A. Daniel Boese and Nicholas C. Handy},
  year={1999}
}
Comparisons with the results of coupled cluster calculations were made to assess the quality of density functionals in predicting the electronic binding energies of H-bonded complexes. A variety of different density functionals, namely B3LYP, B97-1, PBE0, HCTH, BLYP, PBE, LDA and a recently derived improvement of the HCTH functional (HCTH38), as well as the standard abinitio Hartree–Fock and second-order Moller–Plesset perturbation theory methods were applied using a triple-ζ plus double… CONTINUE READING

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