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Physical Chemistry

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Theoretical and Computational Chemistry

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density-driven errors

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3 results in Keywords: density-driven errors

Theoretical and Computational Chemistry

How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?

Saswata Dasgupta, Chandra Shahi, Pradeep Bhetwal, John P. Perdew, Francesco Paesani

Version 1 posted 01 April 2022

1,448

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3

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Theoretical and Computational Chemistry

Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water

Etienne Palos, Eleftherios Lambros, Steven Swee, Jie Hu, Saswata Dasgupta, Francesco Paesani

Version 1 posted 17 January 2022

551

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2

Citations

Theoretical and Computational Chemistry

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Nisha Mehta, Thomas Fellowes, JONATHAN WHITE, Lars Goerigk

Version 2 posted 16 March 2021

1,004

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