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spin-state energetics

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3 results in Keywords: spin-state energetics

Theoretical and Computational Chemistry

Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)

Mariusz Radon, Gabriela Drabik, Maciej Hodorowicz, Janusz Szklarzewicz

Version 1 posted 01 August 2024

276

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Theoretical and Computational Chemistry

Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections

Version 2 posted 29 March 2024

503

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1

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Theoretical and Computational Chemistry

Spin–State Energetics for Hydride and Helium Models of Transition Metal Complexes: A Benchmark Study of Wave Function Quantum Chemistry Methods

Version 1 posted 16 August 2024

213

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