Thanks for your reply!
my unit is real.
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energy = Kcal/mole so si etotal
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pressure = atmospheres so is press=Kcal/(mole.Angstroms^3) ??
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vol=Angstroms^3
-9674.0275 +9877.6708* 27000 not equal -5784.5237 why?
Jack zhuang
thanks
Which unit style are you using?
Are you sure you have done unit conversions correctly?
Ray