BGAP-DS1 contains two folders each containing 132 folders
the name of the 132 folders correspond to the name of the MOF in the CSD

	gamma folder contains the computations of the band gap at gamma
	the file gamma.txt collects the highest and lowest band energies to get it

	kpoin contains the computations of the band gap including extended kpoint sampling
	the file kpoin.txt collects the highest and lowest band energies to get it

DS1 contains 132 folders with the SCF, OPT and TDDFT computations
the name of the 132 folders correspond to the name of the MOF in the CSD

	the file pbe0-list.txt contains the systems for which PBE0 is computed

DS2 contains two folders classifiying the Zn and Cd MOFs studied
the name of the folders inside Zn and Cd correspond to the name of the MOF in the CSD

        the files pbe0-list.txt contains the systems for which PBE0 is computed