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The binding energy of gas molecule (CO2) is calculated using following formula
¦¤E = E(MOF-CO2) ¨C E(MOF) ¨C n x E(CO2)
Where ¦¤E, E(MOF-CO2), E(MOF), E(CO2) and n are the binding energy of CO2, energy of MOF with CO2, energy of MOF, energy of CO2 and n is the number of CO2
molecules present in the MOF respectively.

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