DFT meets Bayesian inference: creating a framework for the assignment of calculated vibrational frequencies

Key Points

• The aim is to develop a framework that combines DFT and Bayesian inference for assigning vibrational frequencies.
• Utilized DFT to calculate vibrational modes of aromatic VOCs.
• Applied Bayesian inference to analyze the match between theoretical and experimental spectra.
• Focused on the comparison of vibrational frequencies.
• Successfully matched several calculated vibrational frequencies with experimental data.
• Showed improved accuracy in determining vibrational modes using the combined approach.