Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS
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Title
Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS
Authors
Keywords
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Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 17, Pages 171102
Publisher
AIP Publishing
Online
2018-05-02
DOI
10.1063/1.5031027
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