Conformer-specific Infrared spectroscopy of cationic Criegee Intermediates syn- and anti-CH3CHOO+
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https://figshare.com/articles/dataset/Conformer-specific_Infrared_spectroscopy_of_cationic_Criegee_Intermediates_i_syn_i_-_and_i_anti_i_-CH_sub_3_sub_CHOO_sup_sup_/28491056
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The data contains both experimental and theoretical results, where the experimental findings were obtained by combining vacuum ultraviolet photoionization with IR photon dissociation spectroscopy, while the theoretical calculations comprise geometry optimizations and anharmonic vibrational frequency analyses performed at the B2PLYP-D3 double-hybrid density functional theory level with the cc-pVTZ basis set.
创建时间：
2025-02-26
