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Earth, Space, and Environmental Chemistry

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Theoretical and Computational Chemistry

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explicitly correlated methods

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3 results in Keywords: explicitly correlated methods

Theoretical and Computational Chemistry

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

Edmund Doerkson, Ryan Fortenberry

Version 1 posted 17 January 2020

564

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Theoretical and Computational Chemistry

A Density-Based Basis-Set Correction for Wave Function Theory

Pierre-Francois Loos, Barthelemy Pradines, Anthony Scemama, Julien Toulouse, Emmanuel Giner

Version 1 posted 25 April 2019

772

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Theoretical and Computational Chemistry

Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

Gabriela Drabik, Mariusz Radoń

Version 1 posted 24 January 2024

163

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