Hi, maybe this has been discussed earlier, but I would like to hear your opinion on implementing non-integer bond orders. For e.g. benzene the average CC bond order would be 1.5, and likewise for COO- groups or NOO groups. Quantum-chemically such resonant groups turn out to be symmetrical and e.g. with identical charges on the O in those cases.
When using integer bond orders we are enforcing an asymmetry that is not there. So would it be worthwhile implementing non-integer bond orders or is there a workaround that I am overlooking? Cheers, -- David van der Spoel, Ph.D., Professor of Computational Molecular Biophysics Uppsala University. http://virtualchemistry.org När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
