Table 8:

List of compounds and deviations between experiment and calculations^a,b,c

compound	formula	(ΔfH°, exp −ΔfH°, calc)/kJ·mol−1
		L4orig	L4	aL4	aLL4	aLFNO4	L5	aL5	aLL5	aLFNO5	aLL5/5z
methane	CH4	−1.7	−1.6	−1.7	−0.7	−0.9	−1.1	−1.2	−0.9	−1.2	−0.8
ethane	C2H6	−0.3	−0.2	−0.4	0.4	0.2	0.1	−0.1	0.0	−0.2	0.2
propane	C3H8	0.2	0.2	0.1	0.8	0.7	0.4	0.3	0.2	0.1	0.4
butane	C4H10	0.4	0.4	0.5	1.1	1.1	0.4	0.5	0.4	0.4	0.4
isobutane	C4H10	−1.5	−1.5	−1.5	−0.8	−0.5	−1.5	−1.5	−1.5	−1.2	−1.5
neopentane	C5H12	−1.6	−1.6	−1.5	−0.5	0.0	−1.8	−1.6	−1.4	−0.9	−1.6
cyclohexane	C6H12	0.2	0.2	0.2	−0.2	0.0	−0.8	−0.8	−1.1	−0.8	−1.3
ethylene	C2H4	0.3	0.3	−0.1	−0.3	−0.4	1.1	0.7	1.2	1.0	1.1
propene	C3H6	0.3	0.3	0.1	−0.1	−0.1	0.9	0.7	1.3	1.2	1.3
(E)-2-butene	C4H8	−0.6	−0.6	−0.7	−0.8	−0.8	−0.1	−0.2	0.4	0.4	0.5
(Z)-2-butene	C4H8	−1.9	−1.8	−1.9	−2.0	−1.9	−1.4	−1.4	−0.8	−0.8	−0.6
cyclohexene	C6H10	0.4	0.4	0.2	−1.0	−0.8	−0.1	−0.4	0.0	0.2	0.1
norbornene	C7H10	2.6	2.5	2.4	1.5	1.7	1.2	1.0	2.4	2.7	2.3
1,3-butadiene	C4H6	−1.7	−1.7	−2.0	−2.5	−2.6	−0.8	−1.0	0.6	0.5	0.4
ethyne	C2H2	0.8	0.8	0.0	−2.0	−1.9	0.9	0.2	−0.4	−0.4	−0.5
propyne	C3H4	0.2	0.2	−0.3	−2.3	−2.2	0.1	−0.3	−0.8	−0.8	−1.0
1-butyne	C4H6	−0.7	−0.7	−1.1	−3.2	−2.9	−0.9	−1.3	−1.9	−1.6	−2.1
benzene	C6H6	1.0	0.8	0.4	−0.9	−1.0	1.3	0.8	−1.4	−1.5	−0.4
styrene	C8H8	−1.4	−1.6	−1.6	−1.9	−2.0	−1.0	−1.0	−0.8	−1.0	−0.8
naphthalene	C10H8	1.0	0.8	0.8	1.7	1.3	0.9	0.9	1.0	0.6	1.0
biphenyl	C12H10	0.9	0.6	0.7	1.3	0.7	0.9	1.0	0.4	−0.2	0.3
water	H2O	−0.3	−0.5	−0.2	0.1	−0.4	0.0	0.3	−0.1	−0.6	0.0
carbon dioxide	CO2	1.5	1.5	−0.5	−1.8	−1.7	0.9	−1.0	−1.1	−1.1	−0.9
methanol	CH4O	1.0	0.9	1.2	1.4	1.0	1.3	1.6	1.0	0.6	1.2
ethanol	C2H6O	1.0	0.9	1.2	1.3	0.9	1.1	1.4	0.8	0.4	0.9
2-propanol	C3H8O	0.8	0.7	1.0	1.2	1.1	0.7	1.0	0.6	0.5	0.5
2-methylpropan-2-ol	C4H10O	−0.2	−0.3	0.1	0.6	0.9	−0.5	−0.1	−0.3	0.1	−0.7
1-naphthol	C10H8O	−1.7	−2.0	−1.5	−0.3	−0.3	−2.0	−1.6	−1.2	−1.1	−1.1
dimethyl ether	C2H6O	0.7	0.7	1.1	1.5	1.2	0.9	1.2	0.9	0.7	1.1
anisole	C7H8O	−0.4	−0.5	−0.2	0.0	0.0	−0.4	0.0	−0.7	−0.7	−0.7
methanal	CH2O	2.1	2.2	1.5	1.1	0.8	2.4	1.8	1.7	1.4	1.6
ethanal	C2H4O	0.8	0.8	0.6	0.2	−0.1	0.9	0.7	0.7	0.4	0.7
propanone	C3H6O	0.2	0.2	0.3	0.0	0.0	0.1	0.3	0.4	0.3	0.3
formic acid	CH2O2	1.3	1.1	0.5	−0.2	−0.5	1.3	0.7	0.3	0.0	0.6
acetic acid	C2H4O2	−1.4	−1.6	−1.7	−2.6	−2.7	−1.6	−1.8	−2.2	−2.3	−1.9
benzoic acid	C7H6O2	1.6	1.3	1.3	0.4	0.7	1.2	1.3	0.5	0.8	0.6
ammonia	H3N	−0.1	−0.1	0.0	0.9	0.6	0.5	0.7	0.8	0.4	0.7
acetonitrile	C2H3N	2.4	2.6	1.6	−0.3	−0.2	2.2	1.2	0.4	0.5	0.0
urea	CH4N2O	−2.0	−2.1	−2.0	−3.0	−3.1	−1.8	−1.8	−2.3	−2.5	−1.8
piperidine	C5H11N	2.6	2.7	2.8	2.7	2.7	1.9	1.9	2.0	2.0	1.9
pyridine	C5H5N	2.0	2.1	1.3	1.2	0.8	2.1	1.3	0.8	0.5	1.1
aniline	C6H7N	0.7	0.6	0.4	0.3	0.1	1.0	0.9	−0.2	−0.4	0.2
nitrobenzene	C6H5NO2	−1.8	−1.9	−0.3	3.2	4.2	−2.3	−0.8	2.6	3.6	1.7
benzamide	C7H7NO	−1.7	−1.9	−1.7	−2.2	−1.9	−1.8	−1.6	−1.9	−1.7	−1.9
standard deviation		1.4	1.4	1.2	1.6	1.6	1.3	1.2	1.3	1.3	1.2

^aExperimental data are given in Ref. 3

^bscheme labels are defined in Table 7

^cthe vertical line separates 4- and 5-parameter schemes