Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Author:

Brémond Éric1,Savarese Marika1,Su Neil Qiang2,Pérez-Jiménez Ángel José3,Xu Xin2,Sancho-García Juan Carlos3,Adamo Carlo145

Affiliation:

1. CompuNet, Istituto Italiano di Tecnologia, via Morego 30, I-16163 Genoa, Italy

2. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China

3. Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain

4. Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris (IRCP), F-75005 Paris, France

5. Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France

Funder

Ministry of Science and Technology of the People's Republic of China

Ministerio de Economía y Competitividad

National Natural Science Foundation of China

European Regional Development Fund

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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