An ab initio study on the magnetic susceptibility and magnetically induced current density distribution of the bicyclo[3.2.1]octa-3,6-dien-2-yl anion

The molecular susceptibility and the atomic contributions including the basin and surface components calculated at the RHF/6-31+G(d)//6-31+G(d) level of theory along with vector current densities obtained at the 6-31++G(d,p)//6-31+G(d) and 6-31+G(d)//6-31+G(d) levels are reported for benzene (1) and correlated - the agreement is excellent - with the results obtained by Keith and Bader with the 6-311++G(2d,2p) basis. This validates our similar …