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>
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2023-06-26
