Table 15.

Predicted (B3LYP, Uncorrected, and Corrected) and Experimental Enthalpies of Formation ${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}$ (kJ/mol) for PAH Molecules and Error $\left({\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{corr}\right)-{\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{expt}\right)\right)$

molecule	formula	CAS registry no.	${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{uncorr}\right)$	${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{corr}\right)$	${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{expt}\right)$	error
acenaphthene	C12H10	83-32-9	196.5	150.7	156.8(±3.1)	−6.1
acenaphthylene	C12H8	208-96-8	300.8	259.8	263.2(±3.7)	−3.2
anthracene	C14H10	120-12-7	265.1	222.6	230.9(±3.7)	−8.3
benz[a]anthracene	C18H12	56-55-3	340.8	277.1	290.3(±6.0)	−13.2
benzene	C6H6	71-43-2	75.2	75.2	83.2(±0.3)	−8.0
benzo[a]pyrene	C20H12	50-32-8	379.0	296.0	296.9(±5.5)	−0.9
benzo[b]triphenylene	C22H14	215-58-7	432.9	348.0	331.0(±11)	17.0
benzo[c]phenanthrene	C18H12	195-19-7	359.1	295.3	295.3(±9.1)	0.0
benzocyclobutene	C8H6	4026-23-7	427.9	409.8	406.0(±17)	3.8
biphenylene	C12H8	259-79-0	447.3	410.9	417.2(±1.9)	−6.3
chrysene	C18H12	218−01−9	334.9	271.1	268.5(±2.8)	2.6
coronene	C24H12	191−07−1	418.1	296.7	300.9(±9.9)	3.3
corannulene	C20H10	5821−51−2	594.2	498.5	458.7	39.8
dibenz[a,h]anthracene	C22H14	53−70−3	420.0	335.0	328.0	7.0
fluoranthene	C16H10	206−44−0	343.8	277.9	282.4	−4.5
fluorene	C13H10	86-73-7	227.8	179.6	179.4	0.2
indene	C9H8	95-13-6	180.6	156.4	161.2	−4.8
naphthacene	C18H12	92-24-0	374.0	310.5	340.7	−30.2
naphthalene	C10H8	91-20-3	162.3	141.0	150.6	−9.6
perylene	C20H12	198-55-0	402.2	319.2	317.4	1.8
phenanthrene	C14H10	85-01-8	245.2	202.7	201.4	1.3
pyracene	C14H12	567-79-3	261.6	191.4	174.1	17.3
pyracyclene	C14H8	187-78-0	498.9	438.2	408.6	29.6
pyrene	C16H10	129-00-0	283.0	221.3	225.5	−4.2
triphenylene	C18H12	217-59-4	338.8	275.1	270.1	5.0