Organic Chemistry International / 2013 / Article / Tab 1

Research Article

Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules

Table 1

The vibrational frequency scaling factors evaluated for different exchange correlation functionals and basis sets.

B972B98G96LYPHCTHOLYP O3YPVSXC

6-31G(d,p)0.95320.96250.99360.97130.97880.96150.9686
6-31+G(df,p)0.95930.96790.99780.97720.98490.96780.9740
cc-pVDZ0.96180.97101.00130.97910.98750.96960.9770
Aug-cc-pVDZ0.96060.97071.00290.97900.98730.97010.9758

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