“…Nowadays, the assignment of experimental spectra is often supported by molecular modeling of the relevant NMR parameters [19][20][21], as it is possible to predict satisfactory chemical shifts for several different nuclei including 13 C, 17 O, 15 N, and 19 F [19,[22][23][24][25] using density functional theory (DFT) calculations in combination with gauge including atomic orbitals (GIAOs [26,27]) and employing the Becke three-parameter, Lee-Yang-Parr (B3LYP [27,28]) or the hybrid half-and-half (BHandHLYP) exchange correlation functionals [29]. Several NMR reports on the simplest carbazoles are available [30][31][32][33].…”