Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems-Reference-Cited by-同舟云学术

Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems

Published:2020-05-25 Issue:24 Volume:124 Page:5053-5058
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Cirera Jordi¹,Ruiz Eliseo¹^ORCID

Affiliation:

1. Departament de Quı́mica Inorgànica i Orgànica and Institut de Recerca de Quı́mica Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, 08028 Barcelona, Spain

Funder

Departament d'Innovaci?, Universitats i Empresa, Generalitat de Catalunya

Ministerio de Ciencia e Innovaci?n

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c03758

Reference52 articles.

1. Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules

2. Towards an accurate and computationally-efficient modelling of Fe(ii)-based spin crossover materials

3. Estimation of the Vibrational Contribution to the Entropy Change Associated with the Low- to High-Spin Transition in Fe(phen)2(NCS)2 Complexes: Results Obtained by IR and Raman Spectroscopy and DFT Calculations

4. Lattice-Solvent Effects in the Spin-Crossover of an Fe(II)-Based Material. The Key Role of Intermolecular Interactions between Solvent Molecules

5. Theoretical Study of Spin Crossover in 30 Iron Complexes

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