Comparison between CASPT2 and DFT in the Study of Ni(C2H4)2 Complexes
Author:
Affiliation:
1. Dipartimento di Chimica “G. Ciamician”, Universita' di Bologna, via Selmi 2, 40126 Bologna, Italy
2. Department of Chemistry, King's College London, Strand, London WC2R 2LS, U.K.
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp970998t
Reference56 articles.
1. The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration
2. Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method
3. Force calculations in the density functional formalism
4. Analytical gradient of the linear combination of Gaussian‐type orbitals—local spin density energy
Cited by 40 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. Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon;International Journal of Quantum Chemistry;2016-09-07
2. Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches;Theoretical Chemistry Accounts;2015-09-23
3. A quantum informational approach for dissecting chemical reactions;Chemical Physics Letters;2015-02
4. Small metal–organic molecular sandwiches: Versatile units for induced structure manipulation;Chemical Physics Letters;2013-12
5. Theoretical study of Pd(0)-catalyzed carbohalogenation of alkenes: mechanism and origins of reactivities and selectivities in alkyl halide reductive elimination from Pd(ii) species;Chemical Science;2012
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