Hello,

I ran a few Henry constant calulations (metropolis) for hydrogen, nitrogen and the explosive TNT on ZIF-8 (a zeolitic imidazolate framework) in order to check the feasibility of this method. The temperature range for the calculations were from 298 to 498 K.

Now, in case of fine and superfine settings, the Henry vs. T plot hat a huge step at a temperature of 338K. This step comprises a jump of 10^40. This must ehrefore be a bug or something else.

In case of medium settings, the plot looks reasonable. Can anybody explain this?