Effect of Basis Set Superposition Error (BSSE) upon ab Initio Calculations of Organic Transition States
Author:
Affiliation:
1. Department of Chemistry, City University of New YorkHunter College and The Graduate School, 695 Park Avenue, New York, New York 10021
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp001970b
Reference40 articles.
1. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
2. Corr�lation �lectronique et effets de base dans l'�tude de la liaison hydrog�ne: le dim�re mixte ammoniac-eau
3. Non-empirical molecular orbital calculations on the protonation of carbon monoxide
4. Improved intermolecularSCFtheory and theBSSEproblem
5. How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
Cited by 111 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. Hydrogen adsorption, desorption, sensor and storage properties of Cu doped / decorated boron nitride nanocone materials: A density functional theory and molecular dynamic study;International Journal of Hydrogen Energy;2024-08
2. Explore the molecular mechanism of hydrogen bond regulation in deep eutectic solvents and co-amorphous phase transitions;Journal of Molecular Liquids;2024-08
3. Superior End-Group Stacking Promotes Simultaneous Multiple Charge-Transfer Mechanisms in Organic Solar Cells with an All-Fused-Ring Nonfullerene Acceptor;ACS Applied Materials & Interfaces;2024-06-26
4. Theoretical study of the effect of D-A type polymer donors on the performance of Y6-based organic solar cells;Organic Electronics;2024-01
5. Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications;RSC Advances;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