Dear all

i designed  a new MOF. i had its binding energy from  DFT  calculation .to check the adsorption capacity, i loaded xyz file in   accerlrys sorption module .i opened a  project and  ran geometry  optimization and i ran  sorption module in same project and at 1k i got  average isosteric heat  2.6 kcal /mol . then another day i open a new  project and loaded the  same xyz file i got isosteric heat 0.8 kcal /mol  . i used modified UFF  for both run .if i ran same xyz file in first  project i got ~2.6 kcal/mol many times and in other project(folder), i  got for every time same ~ 0.8 kcal/ mol. Can any one tell what is the  reason  for difference ? which one is right result?

Thanking you

Amar