Abstract
Ten stationary points on the water dimer potential energy surface have been examined with ten density functional methods (X3LYP, B3LYP, B971, B98, MPWLYP, PBE1PBE, PBE, MPW1K, B3P86, and BHandHLYP). Geometry optimizations and vibrational frequency calculations were carried out with the TZ2P(f,d)+dif basis set. All'ten of the density functionals correctly describe the relative energies of the ten stationary points. However, correctly describing the curvature of the potential energy surface is far more difficult. Only one functional (BHandHLYP) reproduces the number of imaginary frequencies from CCSD(T) calculations. The other nine density functionals fail to correctly characterize the nature of at least one of the ten (H2O2 stationary points studied here. © 2006 American Chemical Society.
Recommended Citation
J. A. Anderson and G. S. Tschumper, "Characterizing the Potential Energy Surface of the Water Dimer with DFT: Failures of Some Popular Functionals for Hydrogen Bonding," Journal of Physical Chemistry A, vol. 110, no. 22, pp. 7268 - 7271, American Chemical Society, Jun 2006.
The definitive version is available at https://doi.org/10.1021/jp0613889
Department(s)
Chemistry
International Standard Serial Number (ISSN)
1089-5639
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2024 American Chemical Society, All rights reserved.
Publication Date
08 Jun 2006
