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Table 1 Computational systems considered and their respective stoichiometry

From: Molecular simulation on carbon dioxide fixation routes towards synthesis of precursors for innovative urethanes

Computational system 1 CS1-EB

Stoichiometry

Total number of atoms in Computational Cell

EB

CO2

TEAB

 

100

50

1

2960

Computational system 2 CS2-EC

Stoichiometry

Total number of atoms in Computational Cell

EC

CO2

TEAB

 

100

50

1

4960