Abstract

The performance of the density functional theory (DFT) methods with different gradient corrections as an approach for the computation of transition metal complexes has been evaluated. As a test, the structures, binding energies, and vibrational frequencies of a series of binary transition metal carbonyl complexes were calculated. Comparison with previous studies shows that the gradient correction significantly improves the performance of the DFT schemes, and that the results obtained generally match the quality of the data obtained from coupled cluster and pair functional methods.

Full Text
Paper version not known

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 call

Disclaimer: 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.