Supportive information for Mg-MOF-74: A Novel Material for Adsorption and Detection of Toxic Gases

Coordinates of the cluster, bond length and bond angles of different gas molecules before and after adsorption in the B3LYP method, chemical reactivity descriptors using the B3LYP method, molecular orbital distribution of bare and loaded Mg-MOF-74 in the B3LYP method and the density of states of various gas molecules using the M06 method