Scale factor database for the vibration frequencies calculated in M06-2X, one of the DFT methods
Abstract
Vibrational scale factors were determined for the M06-2X method. The calculated scale factors were supported
statistically. The main objective is to determine the concordance between frequencies. Descriptive statistics of
the experimental and corrected frequencies are given. The relationship between corrected and experimental
frequencies is formed by a simple linear regression method. The Concordance Correlation Coefficient determines
the consistency between the two variables. It evaluates the direct relationship between X and Y variables
measured under constraints. Also, the difference between the mean of the two variables was tested. All results are
interpreted and presented with their graphs.