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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https://zenodo.org/record/8083283
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资源简介：
Data related with the publication :Chemical bond analysis for the entire periodic table:
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"
创建时间：
2023-06-27
