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benchmark2019

This dataset derived results are published in:

Manuscript title: Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data

Journal: PCCP

DOI: 10.1039/C9CP00105K

metallocenes DOI: 10.19061/iochem-bd-7-4

This dataset derived results are published in:

Manuscript title: Spin–state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?

Journal: PCCP

DOI: 10.1039/D0CP04727A

microperoxidase DOI: 10.19061/iochem-bd-7-6

DFT calculations for models (of varying complexity) for the active site of ferric microperoxidase in different protonation state and spin states, alternative tautomers, different axial ligands. Calculations performed by Gabriela Drabik and Mariusz Radoń.

This dataset derived results are published in:

Manuscript title: Experimental and Computational Insight into the Mechanism of NO Binding to Ferric Microperoxidase. The Likely Role of Tautomerization to Account for the pH Dependence

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.1c00933

pentabpy

Heptacoordinate W(IV) cyanido complexes - calculated structures of isolated ions

This dataset derived results are published in:

Manuscript title: Heptacoordinated W(IV) Cyanido Supramolecular Complex Trapped by Photolysis of a [W(CN)6(bpy)]2-/Zn2+ System

Journal: Cryst. Growth Des.

DOI: 10.1021/acs.cgd.0c00966

SSCIP6 DOI: 10.19061/iochem-bd-7-7

Spin States of Crystalline Iron Porphyrins

This dataset derived results are published in:

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

Journal: PCCP

DOI: 10.1039/d4cp01327a

SSE17 DOI: 10.19061/iochem-bd-7-8

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

This dataset derived results are published in:

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

Journal: Chem. Sci.

DOI: 10.1039/D4SC05471G