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Organic Chemistry

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Theoretical and Computational Chemistry

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benchmark dataset

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3 results in Keywords: benchmark dataset

Theoretical and Computational Chemistry

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes

Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč

Version 1 posted 13 July 2023

987

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1

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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

414

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Theoretical and Computational Chemistry

ORDerly: Datasets and benchmarks for chemical reaction data

Daniel Wigh, Joe Arrowsmith, Alexander Pomberger, Kobi Felton, Alexei Lapkin

Version 2 posted 30 August 2023

1,649

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