Model predictions of mean librational frequencies for rigid molecules in dilute decalin solution

Evaluation of polarizable continuum mode

Evaluation of polarizable continuum model for the prediction of vibrational frequencies of biomimetic molecules in solution

✍ Yves Bouteiller; Jean-Christophe Poully; Gilles Grégoire 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 279 KB

The prediction accuracy of density functional theory (DFT) has been investigated for the calculation of harmonic vibrational frequencies of natural, protected amino acids and dipeptides in solution within two implementations of polarizable conductor continuum model (CPCM). A training set of 20 amino