Abstract
Some of the most used DFT methods together with MP2 have been tested using 6-311++G(d,p) and TZVP basis sets to probe their usefulness in prediction of the rotational spectra of several microsolvated complexes of formamide, t-N-methylformamide, glycine and β-propiolactone. Results obtained for the rotational parameters and the prediction of the spectra have been compared to experimental data previously measured by Fourier Transform Microwave Spectroscopy. Analysis of the standard deviation of the predicted rotational spectra for all the levels tested indicates that the methods which better approach to the MP2 results are mPW91LYP and B3LYP-D3.
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.
