HyDRA-II: Spectroscopic results and BEsT guesses for the mono- and dihydrate blind challenge

Key Points

• This research aims to evaluate various computational protocols for predicting water vibrations in hydrate complexes of organic molecules.
• Conducted blind challenges to forecast water vibrations in vacuum-isolated hydrate complexes.
• Utilized multiple computational protocols for comparative analysis.
• Collected and analyzed spectroscopic data from predicted models.
• Identified key discrepancies among computational predictions concerning water vibrations.
• Achieved varying levels of accuracy across the different protocols tested.
• Highlighted the importance of method selection in vibrational analysis of hydrate complexes.