[Pw_forum] Ring Strain

[Sean Dunlevy]

Hi,     I read the posting guidelines and then found that there is no search for the forum archives.
I have a simple question.
Does QE calculate ring-strain? I asked to look at a reaction where an oxirane-ring is opened into a ring with effectively no ring-strain BUT having looked at the values quoted in many books for the ring-strain of oxiranes, I realized ChemBio3D was giving a total value for energy of combustion LOWER than the value quoted for the ring-strain.
I have searched and discovered that the US military had software designed to calculate energy of combustion (aimed at designing explosives, I presume) but that it is no longer in use.
Any 1-sentence answer would be much appreciated.

Thank you to you all and my best wishes to you and to everyone you care for,Sean 		 	   		  
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