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O2+Atactic_PP.zip: Position of the atoms for the calculation of adsorption energy of O2 on Atactic Polypropylene initial (POSCAR) and Final (CONTCAR)
O2+Isotactic_PP.zip: Position of the atoms for the calculation of adsorption energy of O2 on Isotactic Polypropylene initial (POSCAR) and Final (CONTCAR)
O2+Syndiotactic_PP.zip: Position of the atoms for the calculation of adsorption energy of O2 on Syndiotactic Polypropylene initial (POSCAR) and Final (CONTCAR)
O2+PTFE+Pd_Position1.zip: Position of the atoms for the calculation of adsorption energy of O2 on Polytetrafluoroethylene, in presence of Palladium in position 1, initial (POSCAR) and Final (CONTCAR)
O2+PTFE+Pd_Position2.zip: Position of the atoms for the calculation of adsorption energy of O2 on Polytetrafluoroethylene, in presence of Palladium in position 2, initial (POSCAR) and Final (CONTCAR)
O2+PTFE+Au_Position1.zip: Position of the atoms for the calculation of adsorption energy of O2 on Polytetrafluoroethylene, in presence of Gold in position 1, initial (POSCAR) and Final (CONTCAR)
O2+PTFE+Au_Position2.zip: Position of the atoms for the calculation of adsorption energy of O2 on Polytetrafluoroethylene, in presence of Gold in position 2, initial (POSCAR) and Final (CONTCAR)
dE(PTFEvsO2)_dO--F Shorter.zip: Position of the atoms for the calculation of the energy difference between the HOMO energy level Polytetrafluoroethylene and the energy level of the Pi bond of O2 from a SHORTER distance initial (POSCAR) and Final (CONTCAR)
dE(PTFEvsO2)_dO--F Short.zip: Position of the atoms for the calculation of the energy difference between the HOMO energy level Polytetraflyoroethylene and the energy level of the Pi bond of O2 from a SHORT distance, initial (POSCAR) and Final (CONTCAR)
dE(PTFEvsO2)_dO--F Long.zip: Position of the atoms for the calculation of the energy difference between the HOMO energy level Polytetrafluoroethylene and the energy level of the Pi bond of O2 from a LONG distance, initial (POSCAR) and Final (CONTCAR)
dE(PTFEvsO2)_dO--F Longer.zip: Position of the atoms for the calculation of the energy difference between the HOMO energy level Polytetrafluoroethylene and the energy level of the Pi bond of O2 from a LONGER distance, initial (POSCAR) and Final (CONTCAR)