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

Research output: Contribution to journalArticlepeer-review


Colleges, School and Institutes


Original languageUndefined/Unknown
JournalJournal of Physical Chemistry A
Publication statusPublished - 2013