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5. Error accumulations in adhesive energies of dihydrogen molecular chains:performances of the XYG3 typ

Error accumulations in adhesive energies of dihydrogen molecular chains:performances of the XYG3 typ

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：stieyin

【摘 要】

：

We have systematically analyzed the error accumulations in the adhesive energies for a series of hydrogen molecular chains calculated by various kinds of density functional theory(DFT) methods [1].

【作 者】

：

Neil Qiang Su Xin Xu 

【机 构】

：

Collaborative Innovation Center of Chemistry for Energy Materials,MOE Laboratory for Computational P

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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We have systematically analyzed the error accumulations in the adhesive energies for a series of hydrogen molecular chains calculated by various kinds of density functional theory(DFT) methods [1].

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