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Reaction Energies

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2 results in Keywords: Reaction Energies

Theoretical and Computational Chemistry

Automatic orbital pair selection for multi-level local coupled-cluster based on orbital maps

Lukas Lampe, Johannes Neugebauer

Version 2 posted 04 July 2024

221

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Organic Chemistry

BH9, a New Comprehensive Benchmark Dataset for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino DiLabio

Version 1 posted 14 July 2021

417

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