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5. Intermolecular interaction energies in molecular crystals:XYG3 density functional calculations with

Intermolecular interaction energies in molecular crystals:XYG3 density functional calculations with

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：thinkthinkthink

【摘 要】

：

The doubly hybrid functionals can give chemical information in higher accuracy compared with the most commonly used PBE or B3LYP functionals.

【作 者】

：

Jun Chen Xin Xu 

【机 构】

：

iChEM,School of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

【关键词】

：

XYG3 doubly hybrid periodic boundary condition 

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　　The doubly hybrid functionals can give chemical information in higher accuracy compared with the most commonly used PBE or B3LYP functionals.

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