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

<table class="table-group" id="tab4"><tr><td><table class="table"><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr class="thead"><td align="left">Method</td><td align="center">Deviation 1 (cm<sup>−1</sup>)</td><td align="center">Deviation 2 (cm<sup>−1</sup>)</td></tr><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr><td align="left">GGA/PW91</td><td align="center">13</td><td align="center">124</td></tr><tr><td align="left">B3LYP</td><td align="center">43</td><td align="center">145</td></tr><tr class="table-tr"><td colspan="3"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

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

Advances in Chemistry

tab4

Table 4

Table 4: Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor 