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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130707/919ccd40/attachment.html
