Abstract
The geometries and the relative energies of three low-lying (ClO) 2 isomers in the ground state have been calculated using density functional theory (DFT) methods. The DFT relative energies using extended basis sets vary by as much as 4.5 cal/mol, depending upon the functionals employed, but differ by less than 2.5 cal/mol from the available CCSD(T) results with large atomic natural orbital basis sets. DFT calculated geometries of the isomers are also in reasonable agreement with experiment. The present study shows that the DFT methods could be used to investigate relative energetics of (ClO) 2 isomers, for which large basis sets are essential even for modest accuracy.
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.
