Data Files Accompanying: Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled X−∙HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH group
Authors:  Santino J. Stropoli, Thien Khuu, Mark A. Boyer, Natalia V. Karimova, Coire F. Gavin-Hanner, Sayoni Mitra, Anton L. Lachowicz, Nan Yang, R. Benny Gerber, Anne B. McCoy, and Mark A. Johnson
Journal: Journal of Physical Chemistry Letters
(https://doi.org/10.1063/5.0083078)

Contact: 
Mark A. Johnson, mark.johnson@yale.edu, Sterling Chemistry Laboratory, Yale University

Cite as:
Stropoli, Santino J.; Khuu, Thien; Boyer, Mark A.; Karimova, Natalia V.; Gavin-Hanner, Coire F.; Mitra, Sayoni; Lachowicz, Anton L.; Yang, Nan; Gerber, R. Benny; McCoy, Anne B.; Johnson, Mark A. (2022): Data from: Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled X−∙HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH group. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE) Collection. UC San Diego Library Digital Collections. https://doi.org/10.6075/J0ZS2WPJ

Computational.zip includes cartesian coordinates of the X-HOCl and X-HOD ion-molecule complexes as well as the coordinates of the H2-tagged X-HOCl structures in Figure S2 calculated at the MP2/aug-cc-pVTZ level of theory/basis. The Fermi matrices used generated in the anharmonic calculations of the vibrational spectra shown in Figures 4 and 5 are also included. 

Experimental Data.zip includes the IR data for the H2-tagged X−∙HOCl (X=Cl, Br, I) from Figures 4 and 5 of the main text.