Performance of M06, M06-2X, and M06-HF density functionals for conformationally flexible anionic clusters: M06 functionals perform better than B3LYP for a model system with dispersion and ionic…

By M. Walker, Andrew J. A. Harvey, Ananya Sen, C. Dessent. Journal of Physical Chemistry A, 2013

731 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/750b0fd228c8a88b00458aa2b2294bd76cfeff83