Supporting information for W4-17 core-valence benchmark paper (Mol. Phys., submitted)
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资源简介：
Our best values for the inner-shell correlation contribution to the total atomization energies of the W4-17 benchmark.This set is deposited as Supporting Information for a Molecular Physics submission entitled "Probing the basis set limit for thermochemical contributions of inner-shell correlation: are core-core contributions really always negligible?" (Dieter Cremer memorial issue)
本工作给出了W4-17基准测试集（W4-17 benchmark）总原子化能（total atomization energies）的内壳层电子关联（inner-shell correlation）贡献最优计算值。该数据集作为投往《分子物理学》（Molecular Physics）迪特尔·克莱默纪念专刊的一篇论文的补充材料发布，该论文题为《探究内壳层电子关联热化学贡献的基组极限：芯-芯贡献真的始终可忽略吗？》
提供机构：
figshare
创建时间：
2018-04-18
