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When does a functional correctly describe both the structure and the energy of the transition state? 期刊论文

编号：

06246eb7-7e19-4c90-a3cc-2f7ff24a123e
作者：

Su, Neil Qiang^[1] Pernot, Pascal^[2,3] Xu, Xin^[1] Savin, Andreas^[4,5]
语种：

English
期刊：

JOURNAL OF MOLECULAR MODELING ISSN：1610-2940 2017 年 23 卷 2 期 ; FEB
收录：
关键词：

Benchmarks Density functional theory Method selection Uncertainty quantification
摘要：

Requiring that several properties are well reproduced is a severe test on density functional approximations. This can be assessed through the estimation of joint and conditional success probabilities. An example is provided for a small set of molecules, for properties characterizing the transition states (geometries and energies).
推荐引用方式
GB/T 7714：

Su Neil Qiang,Pernot Pascal,Xu Xin, et al. When does a functional correctly describe both the structure and the energy of the transition state? [J].JOURNAL OF MOLECULAR MODELING,2017,23(2).
APA：

Su Neil Qiang,Pernot Pascal,Xu Xin,Savin Andreas.(2017).When does a functional correctly describe both the structure and the energy of the transition state? .JOURNAL OF MOLECULAR MODELING,23(2).
MLA：

Su Neil Qiang, et al. "When does a functional correctly describe both the structure and the energy of the transition state?" .JOURNAL OF MOLECULAR MODELING 23,2(2017).

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