DATASETS CHEMISTRY
DFT ANALYSIS OF 3-(4-METHOXYPHENYL)-1-PHENYLPROP-2-EN-1-ONE (MNYAD_1539) IN GAS PHASE
The molecules were constructed using Avogadro. The calculations were performed with the program Gaussian 09 (g09). The method used was density functional theory (DFT) utilizing B3LYP function and 6-31G*/6-31G* basis set. A second set of calculations were performed with DFT and B3LYP functional this time using 6-31G*/cc-PVTZ basis set. The g09 outputs were processed with Avogadro and the calculated transmission IR spectra were generated.
URL Reference: https://data.mendeley.com/datasets/3zzdj78ync
URL Reference: https://data.mendeley.com/datasets/3zzdj78ync
