B = 
C = 
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AM1-SM1 exp. AM1-SM1a______________________ ______ _________
A B C C C ________________________________________________________________________ ethane 0.0 0.2 0.2 1.8 0.8
propane 0.0 0.3 0.3 2.0 1.0
n-butane 0.1 0.2 0.3 2.1 1.2
n-hexane 0.2 0.3 0.5 2.5 1.5
n-octane 0.3 0.3 0.6 2.9 1.9
2-methylpropane 0.1 0.3 0.4 2.3 1.1
cyclopentane 0.0 0.3 0.3 1.2 1.0
cyclohexane 0.2 0.1 0.4 1.2 1.4
propene -0.3 0.7 0.3 1.3 0.5
(E)-2-pentene -0.3 0.5 0.2 1.3 0.9
2-methylpropene 0.4 0.7 0.3 1.2 0.6
cyclopentene -0.5 0.6 0.1 0.6 0.6
o-xylene -1.9 1.1 -0.8 -0.9 -0.7
m-xylene -1.9 1.1 -0.8 -0.8 -0.7
anthracene -4.9 2.3 -2.6 -4.2 -3.3
ethyne -1.8 1.4 -0.4 -0.0 -1.2
propyne -2.1 1.2 -0.9 -0.3 -1.1
1-pentyne -1.8 1.1 -0.7 0.0 -0.7
1-hexyne -1.8 1.1 -0.7 0.3 -0.6
butenyne -2.5 1.6 -1.0 0.0 -1.7
diethyl ether -0.9 -0.2 -1.1 -1.6 -0.7
2-methoxypropane -0.9 -0.4 -1.3 -2.0 -1.5
2-methoxy-2-methylpropane-0.8 -0.2 -1.0 -2.2 -1.0
1,2-dimethoxyethane -1.7 -1.4 -3.1 -4.8 -4.2
butanoic acid -1.5 -3.4 -4.9 -6.4 -5.7
methyl formate -2.4 -2.9 -5.3 -2.8 -5.2
propanenitrile -1.8 -3.8 -5.6 -3.9 -3.9
butanenitrile -1.6 -3.8 -5.4 -3.7 -3.5
acetaldehyde -3.1 -2.4 -5.4 -3.5 -3.8
propanone -3.3 -2.1 -5.4 -3.9 -3.7
2-pentanone -2.3 -1.3 -3.6 -3.5 -2.1
3-pentanone -2.4 -1.3 -3.7 -3.4 -2.2
4-heptanone -2.1 -1.2 -3.3 -2.9 -1.6
5-nonanone -2.2 -1.2 -3.5 -2.7 -1.5
acetophenone -4.3 -0.8 -5.2 -4.6 -4.4
methanol -1.0 -1.8 -2.8 -5.1 -5.4
1-propanol -0.9 -1.4 -2.3 -4.8 -4.1
1-butanol -0.8 -1.0 -1.8 -4.5 -3.1
isopropanol -0.9 --1.4 -2.2 -4.8 -3.8
phenol -2.5 -0.6 -3.1 -6.6 -5.8
allyl alcohol -1.3 -1.2 -2.5 -5.0 -4.8
2-methoxyethanol -1.4 -2.4 -3.9 -6.8 -6.7
m-hydroxybenzaldehyde -4.2 -3.0 -7.1 -9.5 -8.7
p-hydroxybenzaldehyde -4.4 -2.9 -7.3 -10.5 -9.0
1,2-ethanediol -1.6 -3.0 -4.6 -7.7 -8.6
ethylamine -1.3 -1.3 -2.5 -4.5 -4.5
1-propylamine -1.2 -1.2 -2.5 -4.4 -5.0
1-butanamine -1.2 -1.2 -2.4 -4.3 -4.4
dimethylamine -2.5 -0.6 -3.1 -4.3 -4.4
azetidine -1.5 -0.9 -2.4 -5.6 -5.0
pyrrolidine -2.0 -0.7 -2.6 -5.5 -3.8
2,6-dimethylpyridine -2.8 -0.1 -2.9 -4.6 -2.4
aniline -2.5 -0.2 -2.3 -4.9 -4.8
piperazine -3.6 -1.3 -4.9 -7.4 -7.6
1-methylpiperazine -4.4 -0.9 -5.3 -7.8 -6.9
2-methoxyethanamine -2.2 -2.0 -4.2 -6.6 -7.5
morpholine -2.8 -1.7 -4.5 -7.2 -6.8
nitroethane -1.8 -5.0 -6.8 -3.7 -3.7
1-nitropropane -1.5 -4.9 -6.4 -3.3 -3.3
2-nitropropane -1.9 -4.4 -6.3 -3.1 -3.5
1-methyl-2-nitrobenzene -3.5 -3.6 -7.0 -3.6 -4.7
dimethyl sulfide -0.1 -0.6 -0.7 -1.4 -1.5
thiophenol -3.2 0.0 -3.2 -2.6 -3.9
thioanisole -3.5 0.4 -3.1 -2.7 -4.1
fluoromethane -1.4 1.2 -0.2 -0.2 0.2
trifluoromethane -3.1 2.7 -0.4 0.8 0.0
2,2,2-trifluoroethanol -3.2 0.9 -2.3 -4.3 -4.1
1,1,1-trifluoropropan-2-ol-2.3 0.6 -1.7 -4.2 -3.4
methyl chloride -1.0 0.0 -0.9 -0.6 -0.8
ethyl chloride -1.0 0.0 -1.0 -0.6 -0.7
isopropyl chloride -1.1 0.1 -1.1 -0.3 -0.5
vinyl chloride -0.8 0.5 -0.4 -0.6 -0.5
chlorobenzene -2.0 0.9 -1.1 -1.1 -1.4
1,2-dichloroethane -0.9 -0.2 -1.2 -1.7 -1.0
(E)-1,2-dichloroethene -0.5 0.1 -0.5 -0.8 -0.7
trichloroethene -0.6 -0.2 -0.7 -0.4 -1.0
1,1,1-trichloroethane -0.9 -0.3 -1.2 -0.3 -1.1
tetrachloroethene -0.3 -0.4 -0.7 0.1 -0.9
chlorodifluoromethane -2.1 1.6 -0.5 -0.5 -0.3
2-chloro-1,1,1- trifluoroethane -2.2 2.1 -0.1 0.1 0.4
bromoethane -0.4 -0.6 -1.0 -0.7 -0.6
2-bromopropane -0.5 -0.5 -1.0 -0.5 -0.4
bromobenzene -2.3 0.3 -2.0 -1.5 -2.2
4-bromophenol -2.6 -1.5 -4.1 -7.1 -6.9
dibromomethane -0.2 -1.4 -1.7 -2.1 -1.5
1,4-dibromobenzene -2.4 -0.5 -2.9 -2.3 -3.2
tribromomethane -0.2 -2.0 -2.3 -2.1 -2.1
bromotrifluoromethane -1.5 1.6 0.2 1.8 0.6
1-bromo-2-chloroethane -0.7 -0.8 -1.5 -2.0 -1.2
iodomethane -0.1 -0.7 -0.7 -0.9 --1.0
1-iodopropane 0.0 -0.6 -0.6 -0.6 -0.5
2-iodopropane 0.0 -0.5 -0.5 -0.5 -0.4
iodobutane 0.1 -0.6 -0.5 -0.3 -0.3
water -1.2 -2.9 -4.0 -6.3 -8.6
hydrogen sulfide -0.2 -1.5 -1.7 -0.7 -0.7
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