Data set for Chemical bond analysis for the entire periodic table: Energy Decomposition and Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework
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Data related with the publication :Chemical bond analysis for the entire periodic table:<br> Energy Decomposition and Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework by Diego Sorbelli, Paola Belanzoni, Loriano Storchi, Olivia Bizzarri, Beatrice Bizzarri, Edoardo Mosconi and Leonardo Belpassi Input and data for: Tab.1 --> data in dir "w_dimer_AVDZ" and in dir "ADF/w_dimer". Tab.2 --> data in dir "Agalkyne" and in dir "ADF/Agalkyne" Tab.3 --> data in dir "TMC05ethene"<br>
与下述学术论文相关的数据集：《全周期表的化学键分析：四分量相对论框架下的能量分解与化学价自然轨道分析》，作者为Diego Sorbelli、Paola Belanzoni、Loriano Storchi、Olivia Bizzarri、Beatrice Bizzarri、Edoardo Mosconi及Leonardo Belpassi。本数据集包含对应表格的输入文件与数据：表格1的数据存储于目录"w_dimer_AVDZ"及"ADF/w_dimer"中；表格2的数据存储于目录"Agalkyne"及"ADF/Agalkyne"中；表格3的数据存储于目录"TMC05ethene"中。
