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How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?

Authors :
Priyanka B. Shukla
Prakash Mishra
Tunna Baruah
Rajendra R. Zope
Koblar A. Jackson
J. Karl Johnson
Source :
The Journal of Physical Chemistry A. 127:1750-1759
Publication Year :
2023
Publisher :
American Chemical Society (ACS), 2023.

Details

ISSN :
15205215 and 10895639
Volume :
127
Database :
OpenAIRE
Journal :
The Journal of Physical Chemistry A
Accession number :
edsair.doi...........fcc1e9a0218da60468edb42759462144
Full Text :
https://doi.org/10.1021/acs.jpca.2c07894