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 Hydrogen-Bonding Interactions

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Title
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 Hydrogen-Bonding Interactions
Authors
Keywords
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Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 117, Issue 47, Pages 12590-12600
Publisher
American Chemical Society (ACS)
Online
2013-10-23
DOI
10.1021/jp408166m

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