Abstract
The performance of various Density Functional Theory (DFT) functionals and additional frequency scaling for predicting cubane vibrational harmonic frequencies is evaluated. All studied DFT functionals give more accurate frequencies (i.e., in better agreement with experimental values) not only than Hartree-Fock calculations (as expected) but also better than performed localized MP2 (LMP2) calculations. This accuracy can be additionally enhanced by frequency scaling. The B3LYP, B3PW91 and SVWN functionals are best suited for evaluation of vibrational frequencies of cubane. However, SVWN functional performs more poorly than other DFT functionals in reproducing cubane geometry.
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.
