Advances in Chemistry / 2014 / Article / Tab 4

Research Article

Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor

Table 4

Deviations estimated over differences between experimental and theoretical wavenumbers for GGA/PW91 and B3LYP IR data.

MethodDeviation 1 (cm−1)Deviation 2 (cm−1)

GGA/PW9113124
B3LYP43145