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Dominique Wappett

3 results in Authors: Dominique Wappett

Theoretical and Computational Chemistry

A Guide to Benchmarking Enzymatically Catalysed Reactions: The Importance of Accurate Reference Energies and the Chemical Environment

Dominique A. Wappett, Lars Goerigk

Version 1 posted 17 December 2020

436

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1

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Theoretical and Computational Chemistry

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

Dominique Wappett, Lars Goerigk

Version 2 posted 25 September 2023

491

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Theoretical and Computational Chemistry

Exploring CPS-extrapolated DLPNO-CCSD(T1) reference values for benchmarking DFT methods on enzymatically catalyzed reactions

Dominique Wappett, Lars Goerigk

Version 3 posted 28 November 2023

413

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1

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