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6 results in Keywords: spin states

Theoretical and Computational Chemistry

Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

Gabriela Drabik, Mariusz Radoń

Version 1 posted 24 January 2024

136

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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

186

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Theoretical and Computational Chemistry

Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron Complexes

Filip Vlahovic, Maja Gruden, Stepan Stepanović, Marcel Swart

Version 1 posted 22 July 2019

888

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Inorganic Chemistry

Ligand-Mediated Spin State Changes in a Cobalt-Dipyrrin-Bisphenol Complex

Nicolaas P. van Leest, Wowa Stroek, Maxime A. Siegler, Jarl Ivar van der Vlugt, Bas de Bruin

Version 1 posted 03 July 2020

438

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Theoretical and Computational Chemistry

Spin-State Dependence of Exchange-Correlation Holes

Julia Brüggemann, Christoph R. Jacob

Version 3 posted 11 June 2020

1,184

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Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart

Version 2 posted 01 September 2020

555

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