Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory-Reference-Cited by-同舟云学术

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

Published:2020-06-11 Issue:7 Volume:16 Page:4416-4428
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zhang Dayou¹^ORCID,Truhlar Donald G.¹^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00518

Reference137 articles.

1. Theoretical Investigation of Two-State-Reactivity Pathways of H−H Activation by FeO+: Addition−Elimination, “Rebound”, and Oxene-Insertion Mechanisms

2. Thermo-, piezo-, photo- and chemo-switchable spin crossover iron(II)-metallocyanate based coordination polymers

3. Theoretical Prediction of Spin-Crossover Temperatures in Ligand-Driven Light-Induced Spin Change Systems

4. Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

5. Theoretical Modeling of Spin Crossover in Metal–Organic Frameworks: [Fe(pz)2Pt(CN)4] as a Case Study

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