Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors-Reference-Cited by-同舟云学术

Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors

Published:2008-12-03 Issue:1 Volume:5 Page:192-199
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Barone Vincenzo¹,Cimino Paola¹

Affiliation:

1. Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Via G. Moruzzi 1, I-56124 Pisa, Italy, and Dipartimento di Scienze Farmaceutiche, Università di Salerno, via Ponte don Melillo, I-84084 Fisciano (Sa), Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct800279g

Reference99 articles.

1. Density functional approach to the structures and EPR parameters of open shell systems. The case of fluorovinyl radicals

2. Structure, Thermochemistry, and Magnetic Properties of Binary Copper Carbonyls by a Density-Functional Approach

3. Interplay of Electronic, Environmental, and Vibrational Effects in Determining the Hyperfine Coupling Constants of Organic Free Radicals

4. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of Its EPR and Mössbauer Parameters

5. Accurate Calculation of the Phenyl Radical's Magnetic Inequivalency, Relative Orientations of Its Spin Hamiltonian Tensors, and Its Electronic Spectrum

Cited by 78 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided;The Journal of Physical Chemistry A;2023-11-20

2. On the specialization of Gaussian basis sets for core-dependent properties;The Journal of Chemical Physics;2023-08-08

3. How graphenic are graphynes? Evidence for low-lying correlated gapped states in graphynes;The Journal of Chemical Physics;2022-12-07

4. Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor;The Journal of Physical Chemistry B;2022-01-10

5. A radical approach to radicals;Acta Crystallographica Section D Structural Biology;2022-01-01