TABLE 4.

Total energies, HOMOs, LUMOs, and proton affinities for toluene and the toluenium isomers.

	Toluene	o-Toluenium	m-Toluenium	p-Toluenium	ipso-Toluenium
Energy (a.u.)
SCF	−269.8000	−270.1214	−270.1135	−270.1243	−270.1099
HOMO	−0.3235	−0.541	−0.542	−0.554	−0.553
LUMO	0.1362	−0.166	−0.173	−0.160	−0.174
CISD	−270.5619	−270.9219	−270.9149	−270.9245	−270.9109
DFT	−271.6063	−271.9496	−271.9425	−271.9516	−271.9371
CCSD(T)	−270.8216	−271.0991	−271.0928	−271.1018	−271.0886
Proton affinity of toluene Kcal/mol
SCF	-	201.7	196.37	203.5	194.5
CISD	-	225.9	221.5	227.5	219.0
DFT	-	215.4	211.0	216.7	207.6
CCSD(T)	-	174.1	170.2	175.8	167.5