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Kenneth Irving

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Theoretical and Computational Chemistry

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Oscar Ventura, Martina Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc E. Segovia, Kenneth Irving

Version 2 posted 01 February 2021

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Theoretical and Computational Chemistry

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

Oscar Ventura, Kenneth Irving, Martina Kieninger

Version 1 posted 13 April 2018

900

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