Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical-Reference-Cited by-同舟云学术

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

Published:2013-06-21 Issue:23 Volume:138 Page:234303
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Barone Vincenzo,Biczysko Malgorzata,Bloino Julien,Egidi Franco,Puzzarini Cristina

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4810863

Reference114 articles.

1. Computational Strategies for Spectroscopy

2. Computational Spectroscopy

3. Vibrational Potential Energy Surfaces in Electronic Excited States

4. Comprehensive Chiroptical Spectroscopy

5. Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

Cited by 29 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. Hyperfine-Resolved Rotational Spectroscopy of Phenyl Radical;The Journal of Physical Chemistry Letters;2023-06-06

2. Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study;The Journal of Physical Chemistry A;2023-02-08

3. Theoretical spectra and energetics for c-C3HC2H, l-C5H2, and bipyramidal D3h C5H2;Frontiers in Astronomy and Space Sciences;2022-11-14

4. Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art;Polymers;2021-09-07

5. Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals;Journal of Molecular Modeling;2021-06