How can we obtain "experimental E00"? I know E00 can be a result from DFT and TDDFT calculation: E00= E adia -DE ZPVE. But I do not know what is experimental E00 and how I can calculate it.
Dear Samaneh, E00 is much easier to estimate experimentally than by quantum chemistry methods. This paper: dx.doi.org/10.1021/ct301107m covers some important topics related to comparison of computational/experimental spectra; I hope it will help.