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Chemical Communications

Urgent high quality communications from across the chemical sciences.

Feature Article

Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

Neil Qiang Sua and   Xin Xu*a  
Corresponding authors
Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai, China
E-mail: xxchem@fudan.edu.cn
Chem. Commun., 2016,52, 13840-13860

DOI: 10.1039/C6CC04886B
Received 11 Jun 2016, Accepted 08 Sep 2016
First published online 08 Sep 2016
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