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Fodil R, Sekkal-Rahal M, Sayede A. Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules. J Mol Model. 2017;23(1):31doi: 10.1007/s00894-016-3199-2.
Fodil, R., Sekkal-Rahal, M., & Sayede, A. (2017). Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules. Journal of molecular modeling, 23(1), 31. https://doi.org/10.1007/s00894-016-3199-2
Fodil, Rachida, et al. "Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules." Journal of molecular modeling vol. 23,1 (2017): 31. doi: https://doi.org/10.1007/s00894-016-3199-2
Fodil R, Sekkal-Rahal M, Sayede A. Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules. J Mol Model. 2017 Jan;23(1):31. doi: 10.1007/s00894-016-3199-2. Epub 2017 Jan 14. PMID: 28091888.
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J Mol Model. 2017 Jan;23(1):31. doi: 10.1007/s00894-016-3199-2. Epub 2017 Jan 14.

Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules.

Journal of molecular modeling

Rachida Fodil, Majda Sekkal-Rahal, Adlane Sayede

Affiliations

  1. Laboratoire L2MSM, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbes, B.P. 89, 22000, Sidi Bel Abbes, Algeria.
  2. Laboratoire L2MSM, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbes, B.P. 89, 22000, Sidi Bel Abbes, Algeria. [email protected].
  3. UCCS-CNRS UMR 8181, Université d'Artois, Faculté des Sciences de Lens, Rue, Jean-Souvraz SP-18, Lens, 62300, France.

PMID: 28091888 DOI: 10.1007/s00894-016-3199-2

Abstract

Interaction of water molecules with κ-carrabiose disaccharide, within three H-bonding complexes, was investigated. Particular interest was focused on the way with which the BSSE correction has to be performed. Two strategies were used, either performing BSSE correction during or after optimization. For this aim, several DFT-functionals (hybrid GGA and hybrid meta-GGA) and 6-31 + G* basis set were considered. The results demonstrated the uselessness of including of BSSE-CP correction during optimization for all complexes. From a structural point of view, a proper H-bonding description was obtained using the PBE0 functional for all complexes. The basis set effect on the BSSE using B3LYP functional was also investigated. The reliability of B3LYP/6-31 + G** and B3LYP/6-31++G** models for the complexes involving one or two water molecules was reported while the use of B3LYP/6-311 + G** or B3LYP/6-311++G** levels was shown to be more appropriate for larger complexes equivalent to that involving three water molecules. CP-corrected interaction energies were demonstrated to be closer to CBS-4 M interaction energies than the uncorrected ones. Graphical abstract Functional and basis set effects on BSSE.

Keywords: Basis set superposition error (BSSE); Counterpoise (CP) correction; DFT methods; H-bonding complexes; κ-carrabiose

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