title: The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?
abstract: We have systematically analyzed the performance of some representative double-hybrid density functionals (including PBE0-DH, PBE-QIDH, PBE0-2, XYG3, XYGJ-OS, and xDH-PBE0) for a recently introduced database of diene isomerization energies. Double-hybrid models outperform their corresponding hybrid forms (for example, PBE0-DH, PBE0-2, and PBE-QIDH are more accurate than PBE0) and the XYG3, XYGJ-OS, and xDH-PBE0 functionals perform excellently, providing root mean square deviation values within "calibration accuracy." XYGJ-OS and xDH-PBE0 also rival the best performing post-Hartree-Fock methods at a substantially lower cost.
authors.affiliation: Madrid Institute for Advanced Studies, IMDEA Nanoscience, Calle Faraday 9, Campus Cantoblanco, E-28049 Madrid, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Wykes
authors.affiliation: Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain.
authors.forename: A J
authors.initials: AJ
authors.lastname: Pérez-Jiménez
authors.affiliation: Institut de Recherche de Chimie Paris (IRCP), CNRS UMR-8247, Chimie ParisTech, École Nationale Superieure de Chimie de Paris, 11 rue P. et M. Curie, F-75231 Paris Cedex 05, France.
authors.forename: C
authors.initials: C
authors.lastname: Adamo
authors.affiliation: Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain.
authors.forename: J C
authors.initials: JC
authors.lastname: Sancho-García