species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.417 |
|
|
CaO |
Calcium monoxide |
-75.982 |
2.841 |
-78.823 |
O2 |
Oxygen diatomic |
-7.279 |
1.562 |
-8.841 |
C16H10 |
Pyrene |
22.660 |
29.720 |
-7.060 |
SiH3Cl |
chlorosilane |
4.099 |
9.113 |
-5.015 |
ClF3 |
Chlorine trifluoride |
2.527 |
7.483 |
-4.956 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
12.951 |
17.886 |
-4.935 |
PBr3 |
Phosphorus tribromide |
9.653 |
14.380 |
-4.727 |
ClF3 |
Chlorine trifluoride |
2.845 |
7.483 |
-4.638 |
C10H8 |
naphthalene |
13.215 |
17.400 |
-4.185 |
NO2 |
Nitrogen dioxide |
-1.261 |
2.910 |
-4.172 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.506 |
15.610 |
-4.103 |
C10H22 |
Decane |
15.059 |
19.100 |
-4.040 |
C9H20 |
Nonane |
13.539 |
17.370 |
-3.831 |
GeCl4 |
Germanium Tetrachloride |
8.842 |
12.490 |
-3.649 |
C6H5CHO |
benzaldehyde |
9.237 |
12.800 |
-3.564 |
CCl3CHO |
trichloroacetaldehyde |
7.023 |
10.500 |
-3.477 |
C6H15N |
triethylamine |
9.954 |
13.380 |
-3.425 |
AsCl3 |
Arsenous trichloride |
7.969 |
11.370 |
-3.401 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.475 |
13.729 |
-3.254 |
BBr3 |
Boron tribromide |
8.121 |
11.351 |
-3.230 |
Cl2CS |
Thiophosgene |
6.387 |
9.573 |
-3.186 |
CCl4 |
Carbon tetrachloride |
6.820 |
10.002 |
-3.183 |
CH3CHBrCH3 |
i-propyl bromide |
6.540 |
9.600 |
-3.060 |
BCl3 |
Borane, trichloro- |
5.656 |
8.700 |
-3.044 |
C6H12 |
hex-1-ene |
8.649 |
11.650 |
-3.001 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.426 |
8.401 |
-2.975 |
As4 |
Arsenic tetramer |
14.344 |
17.293 |
-2.949 |
CSe2 |
Carbon diselenide |
8.365 |
11.269 |
-2.904 |
HCCCl |
Chloroacetylene |
3.188 |
6.070 |
-2.881 |
C6H5F |
Fluorobenzene |
7.321 |
10.200 |
-2.879 |
C10H16 |
adamantane |
13.071 |
15.930 |
-2.859 |
CHCl3 |
Chloroform |
5.400 |
8.129 |
-2.730 |
C2H6O2S |
Dimethyl sulfone |
5.743 |
8.401 |
-2.658 |
C6H6 |
Benzene |
7.329 |
9.959 |
-2.631 |
CH2Cl2 |
Methylene chloride |
4.039 |
6.659 |
-2.620 |
C3F8 |
perfluoropropane |
3.931 |
6.525 |
-2.593 |
Si2H6 |
disilane |
6.823 |
9.410 |
-2.587 |
C3H7OC3H7 |
di-n-propyl ether |
9.636 |
12.219 |
-2.584 |
C4H5N |
Pyrrole |
5.356 |
7.940 |
-2.583 |
C4H2 |
Diacetylene |
4.237 |
6.811 |
-2.574 |
CS2 |
Carbon disulfide |
6.177 |
8.749 |
-2.572 |
C5H10O |
3-Pentanone |
7.369 |
9.930 |
-2.561 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.446 |
8.000 |
-2.554 |
C4H2 |
Diacetylene |
4.264 |
6.811 |
-2.547 |
N2 |
Nitrogen diatomic |
-0.815 |
1.710 |
-2.525 |
CH3CH2CH2Br |
n-propyl bromide |
6.583 |
9.070 |
-2.487 |
CH3CH2CH2CN |
Butanenitrile |
5.934 |
8.400 |
-2.466 |
CHCCH2CH3 |
1-Butyne |
4.950 |
7.410 |
-2.460 |
CH3SCH3 |
Dimethyl sulfide |
5.142 |
7.550 |
-2.408 |
C4H4O |
Furan |
4.834 |
7.230 |
-2.395 |
CH3CH2SH |
ethanethiol |
5.065 |
7.380 |
-2.314 |
CF2Cl2 |
difluorodichloromethane |
4.069 |
6.370 |
-2.301 |
CH3CH2SH |
ethanethiol |
5.083 |
7.380 |
-2.297 |
C5H8O |
Cyclopentanone |
6.961 |
9.250 |
-2.289 |
NH2CH2CH2CH3 |
1-Propanamine |
5.414 |
7.700 |
-2.285 |
C4H10O |
Methyl propyl ether |
6.590 |
8.860 |
-2.270 |
C3H4N2 |
1H-Imidazole |
4.820 |
7.090 |
-2.269 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.240 |
6.499 |
-2.259 |
BeH2 |
beryllium dihydride |
2.083 |
4.340 |
-2.257 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.255 |
6.499 |
-2.245 |
CH2CHCHO |
Acrolein |
4.139 |
6.379 |
-2.240 |
C2H4S |
Thiirane |
4.670 |
6.910 |
-2.240 |
CH3SOCH3 |
Dimethyl sulfoxide |
5.732 |
7.969 |
-2.237 |
C2H5Br |
Ethyl bromide |
5.048 |
7.280 |
-2.233 |
SeF6 |
Selenium hexafluoride |
3.125 |
5.320 |
-2.195 |
CH2CHCH2CH3 |
1-Butene |
5.644 |
7.830 |
-2.186 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
5.889 |
8.049 |
-2.160 |
CH2ClCH2OH |
2-Chloroethanol |
4.724 |
6.880 |
-2.156 |
CH2CHCHO |
Acrolein |
4.227 |
6.379 |
-2.153 |
CH3CCH |
propyne |
3.425 |
5.550 |
-2.125 |
C3H7NO |
dimethylformamide |
5.708 |
7.809 |
-2.102 |
C4H10O |
1-Butanol |
6.477 |
8.570 |
-2.093 |
Cl2 |
Chlorine diatomic |
2.527 |
4.610 |
-2.083 |
SF6 |
Sulfur Hexafluoride |
2.409 |
4.490 |
-2.081 |
CH3CH2COOH |
Propanoic Acid |
4.905 |
6.960 |
-2.055 |
C4H8O2 |
Ethyl acetate |
6.570 |
8.620 |
-2.050 |
P |
Phosphorus atom |
1.629 |
3.630 |
-2.001 |
H2Se |
Hydrogen selenide |
2.775 |
4.770 |
-1.995 |
C2F6 |
hexafluoroethane |
2.681 |
4.668 |
-1.987 |
CH3CH2CH2CH3 |
Butane |
6.045 |
8.020 |
-1.975 |
CF3Cl |
Methane, chlorotrifluoro- |
2.683 |
4.650 |
-1.967 |
C6F6 |
hexafluorobenzene |
7.619 |
9.580 |
-1.961 |
C3H7ONO |
Propyl nitrite |
6.558 |
8.500 |
-1.942 |
C2N2 |
Cyanogen |
3.111 |
5.015 |
-1.903 |
C3F6 |
hexafluoropropene |
3.943 |
5.838 |
-1.895 |
CF3CHF2 |
pentafluoroethane |
2.755 |
4.623 |
-1.868 |
CH2CHCH3 |
Propene |
4.141 |
5.990 |
-1.848 |
CH3CH2CHO |
Propanal |
4.506 |
6.350 |
-1.843 |
C2H5CN |
ethyl cyanide |
4.443 |
6.240 |
-1.797 |
AsH3 |
Arsine |
3.677 |
5.468 |
-1.792 |
HCOOC2H5 |
Ethyl formate |
5.101 |
6.880 |
-1.779 |
C3H6O3 |
1,3,5-Trioxane |
5.266 |
7.020 |
-1.753 |
CH3COCH3 |
Acetone |
4.530 |
6.270 |
-1.740 |
CH2CCH2 |
allene |
3.957 |
5.690 |
-1.733 |
C2H2 |
Acetylene |
1.781 |
3.487 |
-1.706 |
SiH4 |
Silane |
3.091 |
4.777 |
-1.687 |
C3H7OH |
1-Propanol |
4.988 |
6.670 |
-1.681 |
CH2CO |
Ketene |
2.736 |
4.400 |
-1.663 |
H2S |
Hydrogen sulfide |
1.975 |
3.631 |
-1.655 |
Xe |
Xenon atom |
2.366 |
4.005 |
-1.639 |
CH3Cl |
Methyl chloride |
2.783 |
4.416 |
-1.633 |
CH3SH |
Methanethiol |
3.567 |
5.186 |
-1.619 |
O3 |
Ozone |
1.469 |
3.079 |
-1.611 |
C2H4 |
Ethylene |
2.590 |
4.188 |
-1.597 |
C3H6 |
Cyclopropane |
4.045 |
5.640 |
-1.595 |
GeF4 |
Germanium tetrafluoride |
2.464 |
4.050 |
-1.586 |
PF5 |
Phosphorus pentafluoride |
2.065 |
3.650 |
-1.585 |
OCS |
Carbonyl sulfide |
3.516 |
5.090 |
-1.574 |
N2H4 |
Hydrazine |
1.896 |
3.460 |
-1.564 |
CH3OCH3 |
Dimethyl ether |
3.600 |
5.160 |
-1.559 |
CH3CH2OH |
Ethanol |
3.567 |
5.112 |
-1.545 |
CHONH2 |
formamide |
2.539 |
4.080 |
-1.541 |
CHONH2 |
formamide |
2.539 |
4.080 |
-1.541 |
F2SO |
Thionyl Fluoride |
2.465 |
3.927 |
-1.462 |
CH3NO2 |
Methane, nitro- |
3.360 |
4.800 |
-1.440 |
PH3 |
Phosphine |
2.852 |
4.237 |
-1.384 |
O2 |
Oxygen diatomic |
0.182 |
1.562 |
-1.380 |
SO2 |
Sulfur dioxide |
2.503 |
3.882 |
-1.380 |
HCl |
Hydrogen chloride |
1.163 |
2.515 |
-1.352 |
C3H8 |
Propane |
4.585 |
5.921 |
-1.336 |
C2H4O |
Ethylene oxide |
3.114 |
4.431 |
-1.316 |
SO3 |
Sulfur trioxide |
2.984 |
4.297 |
-1.314 |
CH3CN |
Acetonitrile |
2.966 |
4.280 |
-1.314 |
CHF3 |
Methane, trifluoro- |
1.494 |
2.801 |
-1.306 |
CH3NH2 |
methyl amine |
2.503 |
3.754 |
-1.250 |
HCOOH |
Formic acid |
2.071 |
3.319 |
-1.248 |
NF3 |
Nitrogen trifluoride |
1.597 |
2.810 |
-1.213 |
HCOOH |
Formic acid |
2.111 |
3.319 |
-1.208 |
CH2F2 |
Methane, difluoro- |
1.582 |
2.761 |
-1.179 |
B2H6 |
Diborane |
3.944 |
5.115 |
-1.172 |
CH3CHO |
Acetaldehyde |
3.118 |
4.278 |
-1.160 |
NH3 |
Ammonia |
0.952 |
2.103 |
-1.151 |
HCN |
Hydrogen cyanide |
1.459 |
2.593 |
-1.134 |
H2CO |
Formaldehyde |
1.636 |
2.770 |
-1.134 |
CH3OH |
Methyl alcohol |
2.091 |
3.210 |
-1.119 |
N2O |
Nitrous oxide |
1.891 |
2.998 |
-1.107 |
Ar |
Argon atom |
0.564 |
1.664 |
-1.100 |
C2H6 |
Ethane |
3.148 |
4.226 |
-1.079 |
NO |
Nitric oxide |
0.635 |
1.698 |
-1.063 |
GeH4 |
Germane |
3.823 |
4.770 |
-0.947 |
H2O |
Water |
0.596 |
1.501 |
-0.905 |
CH3F |
Methyl fluoride |
1.656 |
2.540 |
-0.883 |
CO2 |
Carbon dioxide |
1.671 |
2.507 |
-0.836 |
CH4 |
Methane |
1.689 |
2.448 |
-0.759 |
F2 |
Fluorine diatomic |
0.438 |
1.160 |
-0.722 |
N2 |
Nitrogen diatomic |
1.013 |
1.710 |
-0.697 |
CO |
Carbon monoxide |
1.286 |
1.953 |
-0.667 |
CO |
Carbon monoxide |
1.330 |
1.953 |
-0.623 |
HF |
Hydrogen fluoride |
0.247 |
0.800 |
-0.553 |
C10H8 |
Azulene |
15.037 |
15.520 |
-0.483 |
Ne |
Neon atom |
0.017 |
0.381 |
-0.364 |
Be |
Beryllium atom |
5.326 |
5.600 |
-0.274 |
Li |
Lithium atom |
26.791 |
24.330 |
2.461 |