Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets
Author:
Affiliation:
1. Department of Physics and Nuclear Engineering, US Military Academy, West Point, New York 10996, United States
2. Weapons and Materials Research Directorate, Army Research Laboratories, Aberdeen Proving Grounds, Maryland 21005, United States
Funder
U.S. Military Academy
Army Research Laboratory
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b12147
Reference68 articles.
1. Self-Consistent Equations Including Exchange and Correlation Effects
2. Molecular orbital studies of vibrational frequencies
3. Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
4. Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets
5. NIST Computational Chemistry Comparison and Benchmark Database, WWW Pagehttp://cccbdb.nist.gov, 2013; First Accessed 2015.
Cited by 157 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. Unraveling the Structural Evolution of Aluminum Polyoxocations in Solution;Langmuir;2024-09-13
2. Coordination and Diffusion in Glyoxal‐Based Electrolytes for Potassium‐Ion Batteries;ChemPhysChem;2024-09-11
3. Reaction rate of HO2+ 5-methyl-2-furanyl methyl/2-furanyl methyl and its effect on combustion of 2, 5-dimethylfuran/2-methylfuran;Computational and Theoretical Chemistry;2024-09
4. Comment on “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;2024-08-27
5. Thermal Decomposition Kinetics of Benzoyl Peroxide Based on Thermogravimetric Analysis and DFT Simulations;Organic Process Research & Development;2024-08-26
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