High level of theory is not necessarily needed to obtain rather accurate predictions of31P chemical shifts by GIAO method. For example, the PBE1PBE/6-311G(2d,2p)//PBE1PBE/6-31+G(d) combination allowed to obtain good results for variety of middle-size organophosphorus compounds (M= 200–700 Da).
23 January 1998 in Journal of the American Chemical Society