The first HyDRA challenge for computational vibrational spectroscopy
Authors:
- Taija Lena Lena FischerTaija Lena Lena Fischer
- Margarethe Anna-Dorothee Ingeborg BödeckerMargarethe Anna-Dorothee Ingeborg Bödecker
- Sophie Marleen SchweerSophie Marleen Schweer
- Anne Zehnacker-RentienAnne Zehnacker-Rentien
- Martin A. SuhmMartin A. Suhm
- Benjamin SchröderBenjamin Schröder
- Tobias HenkesTHTobias Henkes
- Diego M. AndradaDiego M. Andrada
- Roman M. BalabinRoman M. Balabin
- Haobam Kisan SinghHSHaobam Kisan Singh
Open Access
- 3 August 2023
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 25 (33) , 22089-22102
Abstract
A joint community effort to critically evaluate quantum chemical approaches to the prediction of vibrational shifts of hydrates in the gas phase.Keywords
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Funding Information
- Ministry of Education, India
- Deutsche Forschungsgemeinschaft (389479699/GRK2455, EXC-2186 – 390919832)
- RWTH Aachen University (rwth0821)
- Agencia Nacional de Investigación y Desarrollo (Fondecyt Project 3200596)
- Department of Science and Technology, Ministry of Science and Technology, India (DST/INSPIRE Fellowship/2017/IF170899)
- European Research Council (647107 SEMICOMPLEX ERC-2014-CoG)
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