Supplementary Material

Name: Supplementary Material
Published: 2024-10-01T12:08:19+00:00
License: https://creativecommons.org/licenses/by/4.0/
Keywords: Vibrational Spectroscopy, Nuclear quantum effects, Hydrogen bonding

dataset

posted on 2024-10-01, 12:08 authored by James Langford, Yuzhe Zhang, Zehua Chen, Yang Yang

Computational details, example input files, functional benchmark tests, complete O-H stretch vibrational frequencies and vibrational spectra by different methods, and effects of dispersion corrections.