Validation of benchmark molecular dataset for reproducible CCS data
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This work combines experimental and computational studies performed by the doctoral candidate as well as already published data. Experimental data were acquired with a home-built helium droplet instrument for cryogenic gas-phase infrared spectroscopy, as well as the Agilent 6560 drift tube and Synapt G2-S traveling wave ion mobility-mass spectrometry platforms. Density functional theory calculations were performed with Gaussian to calculate accurate gas-phase structures followed by frequency calculations.
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Zenodo创建时间：
2026-11-03
