Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals
Author:
Affiliation:
1. Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602
Publisher
American Chemical Society (ACS)
Subject
Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/ol061016i
Reference63 articles.
1. Adiabatic Connection for Kinetics
2. How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?
3. Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
4. DFT calculations on the allenyl Cope rearrangement ofsyn-7-allenylnorbornene: comparison with results obtained from CASSCF calculations
5. Accurate density functional thermochemistry for larger molecules
Cited by 399 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. Synthesis and unraveling the optical and electronic characteristics of PVA/Co2O3/Fe2O3 hybrid nanostructures for promising nanoelectronics and photonics applications;Optical and Quantum Electronics;2024-02-05
2. Effect of binding pockets on the kinetics and thermodynamics of Diels-alder reaction in cucurbit-Uril family;Journal of Molecular Structure;2024-01
3. A structural study on chiral poly(methacrylic acid) polymerized with chitosan templates;Journal of Molecular Structure;2024-01
4. What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study;Theoretical Chemistry Accounts;2023-08
5. An Artificial Intelligence Approach for Tackling Conformational Energy Uncertainties in Chiroptical Spectroscopies;Angewandte Chemie International Edition;2023-07-10
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