Abstract
Thermochemical data for 20 anionic, cationic, and neutral gas-phase species, including Fe0/+, FeO-/0/+/2+, FeOH0/+/2+, FeO2-/0/+, OFeOH0/+, Fe(OH)20/+, Fe(H2O)+/2+, and Fe(H2O)2+/2+ with oxidation states between +I and +IV for Fe and -I and -II for O, compiled by Schröder [ J. Phys. Chem. A 2008, 112, 13215], are used to assess the performance of the "Jacob's ladder" functionals PBE, TPSS, PBE0, and TPSSh for the SVP, TZVP, and QZVP basis sets. In addition, the BP86 and B3LYP functionals are considered. The TPSSh functional performs best. With the TZVP basis set (recommended), the mean absolute and the maximum errors are 24 and 63 kJ/mol, respectively. With 32 and 78 kJ/mol, respectively, BP86 is second best, better than PBE.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
