Table 11.

Comparison of Enthalpies of Formation ${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}$ (kJ/mol) Predicted in Previous Studies to B3LYP Results and to Experiment Where Available (Further Discussion in Text)

molecule	CAS registry no.	Zauer139	Wang3	Herndon99	present	experiment
1-ethyl-2-methylbenzene	611-14-3		1.3		0.3	1.2(±1.2)
1-ethyl-3-methylbenzene	620-14-4		−2.9		−1.6	−1.9(±1.2)
1-ethyl-4-methylbenzene	622-96-8		−2.9		−5.8	−3.3(±1.4)
1-methylnaphthalene	90-12-0		120.5		113.5	116.9(±2.7)
1H-benz[e]indene	232-54-2			371.25	224.7
1H-phenalene	203-80-5	179.1			205.5
1,2-dimethylbenzene	95-47-6		20.1		15.0	19(±1.1)
1,2,3-trimethylbenzene	526-73-8		−7.5		−6.9	−9.6(±1.3)
1,2,4-trimethylbenzene	95-63-6		−13		−15.5	−13.9(±1.1)
1,3-dimethylbenzene	108-38-3		17.6		13.3	17.2(±0.8)
1,3,5-trimethylbenzene	108-67-8		−15.5		−17.5	−15.9(±1.3)
1,4-dimethylbenzene	106-42-3		17.6		13.6	17.9(±1.0)
1,4-diphenylbenzene	92-94-4	258.3			272.4	284.4(±3.8)
1,8-dimethylnaphthalene	569-41-5		111.3		114.0	108.8(±3.0)
2-methylnaphthalene	91-57-6		116.3		108.7	116.1(±2.6)
[6]helicene	187-83-7	693.4			471.7
acenaphthene	83-32-9	162.5			150.7	156.8(±3.1)
acenaphthylene	208-96-8	286.2	259.8		259.8	263.2(±3.7)
anthanthrene	191-26-4	354.4			323.0
anthra[1,2-a]anthracene	195-00-6			451.24	448.2
anthra[2,1,9-qra]naphthacene	189-52-6			484.67	458.8
anthracene	120-12-7	221.1	231.4	229.7	222.6	230.9(±3.7)
azulene	275-51-4	299.6			271.2
benz[a]anthracene	56-55-3	277.1	282.8	285.98	277.1	290.3(±6.0)
benz[mno]indeno[1,7,6,5-cdef]chrysene	96915-21-8	453.8			443.9
benz[mno]indeno[5,6,7,1-defg]chrysene	96915-20-7	506.7			444.6
benzene	71-43-2		83.7	79.04	75.2	83.2(±0.3)
benzo[a]naphth[2,1-j]anthracene	58029-41-7			429.19	428.8
benzo[a]naphthacene	226-88-0	362.0		373.59	362.9
benzo[a]naphtho[2,1,8-hij]naphthacene	190-05-6			457.48	431.1
benzo[a]pentacene	239-98-5			467.69	451.2
benzo[a]pentaphene	7689-57-8			419.99	408.2
benzo[a]perylene	191-85-5			433.09	428.0
benzo[a]picene	58029-45-1			424.68	428.5
benzo[a]pyrene	50-32-8	310.9			296.0
benzo[b]chrysene	214-17-5	348.1		356.1	347.0
benzo[b]fluoranthene	205-99-2	386.2			332.2
benzo[b]naphthacene	135-48-8	402.8			401.3
benzo[b]perylene	197-70-6			394.47	384.3
benzo[b]picene	217-42-5			421.04	413.9
benzo[b]triphenylene	215-58-7			358.65	348.0
benzo[c]chrysene	194-69-4	353.7		358.11	362.2
benzo[c]naphtho[2,1-p ]chrysene	27798-46-5	586.8			559.1
benzo[c]pentaphene	222-54-8			419.99	407.7
benzo[c]phenanthrene	195-19-7	326.2	295.0	292.29	295.3
benzo[c]picene	217-37-8			409.53	403.8
benzo[def]chrysene	50-32-8			318.32	296.0
benzo[e]pyrene	192-97-2	298.1	282.4	306.06	289.9
benzo[f]picene	58029-47-3			426.56	434.3
benzo[ghi]cyclopenta[cd]perylene	190-88-5	474.4			417.2
benzo[ghi]perylene	191-24-2		289.5	326.1	301.2
benzo[g]chrysene	196-78-1	354.8		362.17	368.8
benzo[h]pentaphene	214-91-5			429.74	419.0
benzo[j]fluoranthene	205-82-3	389.7			352.0
benzo[k]fluoranthene	207-08-9	376.6			339.0
benzo[mno]naphtho[1,2-c]chrysene	120835-49-6			466.26	453.0
benzo[pqr]naphtho[8,1,2-bcd]perylene	190-71-6	419.9			382.8
benzo[pqr]picene	189-96-8			380.87	359.4
benzo[rsf]pentaphene	189-55-9			389.74	366.0
benzo[s]picene	31540-94-0			442.21	474.5
benzo[vwx]hexaphene	2828-72-0			470.37	443.8
biphenyl	92-52-4	165.1	179.9		174.2	180.3(±3.3)
biphenylene	259-79-0	430.9			410.9	417.2(±1.9)
cholanthrene	479-23-2	286.8			289.4
chrysene	218-01-9	269.7	274.1	275.73	271.1	268.5(±2.8)
coronene	191-07-1	414.4	286.6	336.48	296.7	300.9(±9.9)
dibenz[a,j]anthracene	224-41-9			344.89	336.3
dibenzo[a,c]naphthacene	216-00-2			444.05	431.7
dibenzo[a,f]perylene	191-29-7			547.81	555.4
dibenzo[a,j]naphthacene	227-04-3			427.81	415.1
dibenzo[a,j]perylene	191-87-7			539.53	553.0
dibenzo[a,l]naphthacene	226-86-8			427.81	416.2
dibenzo[a,l]pentacene	227-09-8	525.4			503.1
dibenzo[a,n]perylene	191-81-1			495.64	489.9
dibenzo[a,o]perylene	190-36-3			526.85	532.9
dibenzo[a,pqr]picene	120835-40-7			463.8	452.2
dibenzo[a,rst]pentaphene	120835-51-0			469.28	455.0
dibenzo[b,ghi]perylene	5869-30-7			396.22	373.1
dibenzo[b,g]chrysene	53156-67-5			442.79	446.0
dibenzo[b,g]phenanthrene	195-06-2	365.6			371.5
dibenzo[b,k]chrysene	217-54-9			436.14	425.4
dibenzo[b,l]chrysene	58029-38-2			436.14	438.0
dibenzo[b,pqr]perylene	190-95-4			393.38	373.7
dibenzo[b,p]chrysene	58029-42-8	430.9		436.18	441.0
dibenzo[c,g]chrysene	53156-66-4			429.03	455.0
dibenzo[c,g]phenanthrene	188-52-3			360.58	385.5
dibenzo[c,l]chrysene	42850-69-1			439.82	461.7
dibenzo[c,mno]chrysene	196-28-1			395.97	383.9
dibenzo[c,pqr]picene	120835-44-1			448.65	427.6
dibenzo[c,p]chrysene	196-52-1			442.21	464.3
dibenzo[def,mno]chrysene	191-26-4			361.04	323.0
dibenzo[def,p]chrysene	191-30-0			396.06	393.3
dibenzo[de,ij]pentaphene	120835-46-3			509.19	487.8
dibenzo[de,kl]pentaphene	83786-06-5			574.97	536.1
dibenzo[de,mn]naphthacene	214-63-1			446.64	421.4
dibenzo[de,qr]naphthacene	193-09-9			377.77	362.6
dibenzo[de,qr]pentacene	120835-53-2			509.19	483.4
dibenzo[de,st]pentacene	14147-38-7			471.08	458.5
dibenzo[de,wv]pentaphene	120835-48-5			462.71	462.3
dibenzo[fg,ij]pentaphene	197-69-3			457.02	449.8
dibenzo[fg,op]naphthacene	192-51-8			371.	363.0
dibenzo[fg,qr]pentacene	197-74-0			457.02	448.2
dibenzo[g,p]chrysene	191-68-4			439.36	479.7
dibenzo[h,rst]pentaphene	192-47-2			447.1	435.0
dibenzo[pq,wv]pentaphene	137593-97-6			592.54	569.1
ethylbenzene	100-41-4		30.1		24.8	29.8(±0.8)
ethynylbenzene	536-74-3		308.8		314.1	306.6(±1.7)
fluoranthene	206-44-0	312.4			277.9	282.4(±2.8)
fluorene	86-73-7	189.8			179.6	179.4(±3.0)
heptacene	258-38-8	691.5			586.9
hexacene	258-31-1	492.6		517.52	493.7
hexaphene	222-78-6			448.94	432.6
indene	95-13-6	158.4			156.4
indeno[5,6,7,1-pqra]perylene	96915-18-3	497.3			419.8
naphthacene	92-24-0	308.8		320.91	310.5	340.7(±3.9)
naphthalene	91-20-3	139.5	149.8	146.77	141.0	150.6(±1.6)
naphtho[1,2,3,4-ghi]perylene	190-84-1			404.09	382.0
naphtho[1,2,3,4-rst]pentaphene	191-20-8			487.31	505.1
naphtho[1,2-a]naphthacene	58029-39-3			460.16	456.9
naphtho[1,2-b]chrysene	220-77-9			414.05	404.3
naphtho[1,2-b]triphenylene	215-26-9			419.24	405.8
naphtho[1,2-c]chrysene	58029-46-2			424.68	429.7
naphtho[1,2-g]chrysene	191-67-3			434.76	460.3
naphtho[2,1,8-def]picene	120835-39-4			452.33	450.9
naphtho[2,1,8-fgh]pentaphene	19301-88-3			448.65	435.6
naphtho[2,1-a]naphthacene	220-82-6			445.01	434.0
naphtho[2,1-b]chrysene	58029-43-9			414.05	404.9
naphtho[2,1-b]perylene	120835-43-0			477.39	474.0
naphtho[2,1-c]chrysene	58029-44-0			427.14	450.9
naphtho[2,3-c]chrysene	58029-37-1			436.14	437.1
naphtho[2,3-g]chrysene	196-64-5			436.18	441.3
ovalene	190-26-1	759.1			404.5
pentacene	135-48-8			417.4	401.3
pentaphene	222-93-5	350.5		359.99	349.3
perylene	198-55-0	317.5	304.6	331.92	319.2	317.4(±3.5)
phenanthrene	85-01-8	201.1	207.5	209.37	202.7	201.4(±3.5)
phenanthro[1,10,9,8-opqra]perylene	190-39-6	507.6			467.0
phenanthro[1,2,3,4-def]chrysene	137570-58-2			461.87	458.5
phenanthro[3,4-c]chrysene	31124-69-3			501.75	537.6
phenanthro[4,3-a]anthracene	58029-40-6			438.61	461.2
phenyl	2396-01-2		328.9		326.6	337.3(±0.6)
picene	213-46-7	341.6		342.96	336.9
pyranthrene	191-13-9	495.3			458.1
pyrene	129-00-0	237.2	225.5	242.17	221.3	225.5(±4.3)
styrene	100-42-5		148.1		142.1	146.9(±1.0)
toluene	108-88-3		50.6		44.1	50.1(±1.1)
tribenzo[a,hi,mn]naphthacene	54961-30-7			438.73	421.2
tribenzo[b,defp]chrysene	66032-75-9			472.16	470.6
tribenzo[c,g,mno]chrysene	108650-10-8			459.45	477.2
triphenylene	217-59-4	267.2	270.3	286.06	275.1	270.1(±3.1)