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Reaction barriers

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3 results in Keywords: Reaction barriers

Theoretical and Computational Chemistry

Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to Choice of Basis Set

Xinlan He, Minzhi Wang, Wanutcha Lorpaiboon, Haedam Mun, Mackenzie Taylor, Junming Ho

Version 1 posted 17 April 2023

525

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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

708

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1

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Theoretical and Computational Chemistry

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions

Paige Bowling, Dustin Broderick, John Herbert

Version 1 posted 24 February 2023

426

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