Prediction of the rotational spectra of microsolvated complexes with low cost DFT methods

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