Dear all, I had a query regarding comparison of the calculated NMR spectra with that of the experimental one. Is it okay to choose the reference value for the sigma such that one of the peaks of the calculated spectra is aligned with the experimental one or should one do calculations for some reference molecule and calculate the shift wrt. to that reference value.
With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130129/684cdc34/attachment.html
