Comparison between Optimized Geometries and Vibrational Frequencies Calculated by the DFT Methods
Author:
Affiliation:
1. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
2. Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,General Engineering
Link
https://pubs.acs.org/doi/pdf/10.1021/jp960618o
Reference43 articles.
1. Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
2. Note on an Approximation Treatment for Many-Electron Systems
3. Simandiras, E. D.; Amos, R. D.; Handy, N. C.Chem.Phys.1987,114, 9, and references therein.
4. Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene
Cited by 203 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. DFT/TD-DFT study of novel triphenylamine-based dyes with azo moieties and π-spacer variations for enhanced dye-sensitized solar cell performance;Chemical Physics Impact;2024-12
2. A mechanistic study of the electrochemical reaction between nitrostyrene and benzaldehyde: DFT calculations on all possible routes and intermediates;Research on Chemical Intermediates;2024-08-24
3. A mechanistic Study of the electrochemical reaction between nitrostyrene and benzaldehyde; DFT calculations on all possible routes and intermediates;2024-07-29
4. A new investigation into the regioselectivity and stereoselectivity of the reaction between di-methyl nitrone and fluorinated alkenes: DFT, independent gradient model, and molecular docking;Computational and Theoretical Chemistry;2024-04
5. Electromigration separation of lithium isotopes with B12C4, B15C5 and B18C6 systems;New Journal of Chemistry;2024
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3