QM free energy calculations

[Vladimir F]

Thank you for detailed answer!
Sure, it is necessary to increase precision. But I used the small cut-off 
and simplest functional just to  test: is what I do generally right or not, 
and if is then I may repeat these calculations with higher precision. 
Can such a big difference theoretically be a result of inaccuracy only, or 
there are some mistakes/etc? (I will verify it myself, but it will take 
plenty of time).
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