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Uncertainty Quantification in First-Principles Predictions of Harmonic Vibrational Frequencies of Molecules and Molecular Complexes.

Authors :
Parks, Holden L.
McGaughey, Alan. J. H.
Viswanathan, Venkatasubramanian
Source :
Journal of Physical Chemistry C; 2/21/2019, Vol. 123 Issue 7, p4072-4084, 13p
Publication Year :
2019

Details

Language :
English
ISSN :
19327447
Volume :
123
Issue :
7
Database :
Supplemental Index
Journal :
Journal of Physical Chemistry C
Publication Type :
Academic Journal
Accession number :
144969260
Full Text :
https://doi.org/10.1021/acs.jpcc.8b11689