Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases
Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases
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DOI：
10.1016/s0009-2614(99)00728-9
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发表时间：
1999-08-20
影响因子：
2.8
通讯作者：
Scuseria, GE
中科院分区：
文献类型：
--
作者：
Rabuck, AD;Scuseria, GE
用B3LYP和实验比较了最近发展起来的密度泛函理论(DFT)泛函(PBE、VSXC和PBE1PBE)对一组测试分子的生成热的计算误差。这里研究的测试分子是一个非典型的集合，其中包括被发现在DFT方法中有较大形成热误差的分子。总体而言，B3LYP和VSXC泛函产生的结果最好，VSXC产生的结果略好一些，尽管与B3LYP不同，VSXC不包含任何Hartree-Fock交换。(C)1999 Elsevier Science B.V.保留所有权利。
The errors in computed enthalpies of formation for a test set of molecules are compared for some recently developed density functional theory (DFT) functionals (PBE, VSXC, and PBE1PBE) with B3LYP and experiment. The test molecules studied here are an atypical set that includes molecules found to have larger enthalpy of formation errors for DFT methods. Overall, the B3LYP and VSXC functionals yield the best results, with VSXC yielding slightly better results even though, unlike B3LYP, VSXC does not contain any Hartree-Fock exchange. (C) 1999 Elsevier Science B.V. All rights reserved.