species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.888 |
|
|
CaO |
Calcium monoxide |
-18.665 |
2.841 |
-21.505 |
C16H10 |
Pyrene |
24.160 |
29.720 |
-5.560 |
SiH3Cl |
chlorosilane |
4.278 |
9.113 |
-4.836 |
N2 |
Nitrogen diatomic |
-3.061 |
1.710 |
-4.772 |
ClF3 |
Chlorine trifluoride |
2.993 |
7.483 |
-4.490 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.530 |
17.886 |
-4.356 |
C24H12 |
Coronene |
38.275 |
42.499 |
-4.224 |
ClF3 |
Chlorine trifluoride |
3.381 |
7.483 |
-4.102 |
PBr3 |
Phosphorus tribromide |
10.688 |
14.380 |
-3.692 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.062 |
15.610 |
-3.548 |
C10H22 |
Decane |
15.664 |
19.100 |
-3.436 |
C9H20 |
Nonane |
14.092 |
17.370 |
-3.278 |
C10H8 |
naphthalene |
14.164 |
17.400 |
-3.236 |
GeCl4 |
Germanium Tetrachloride |
9.295 |
12.490 |
-3.195 |
CCl3CHO |
trichloroacetaldehyde |
7.430 |
10.500 |
-3.070 |
AsCl3 |
Arsenous trichloride |
8.358 |
11.370 |
-3.012 |
CCl4 |
Carbon tetrachloride |
7.010 |
10.002 |
-2.992 |
C6H15N |
triethylamine |
10.432 |
13.380 |
-2.947 |
BCl3 |
Borane, trichloro- |
5.794 |
8.700 |
-2.906 |
Cl2CS |
Thiophosgene |
6.680 |
9.573 |
-2.893 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.127 |
13.729 |
-2.602 |
CSe2 |
Carbon diselenide |
8.684 |
11.269 |
-2.585 |
CH3CHBrCH3 |
i-propyl bromide |
7.026 |
9.600 |
-2.574 |
CHCl3 |
Chloroform |
5.570 |
8.129 |
-2.559 |
BBr3 |
Boron tribromide |
8.808 |
11.351 |
-2.543 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.876 |
8.401 |
-2.524 |
C6H12 |
hex-1-ene |
9.127 |
11.650 |
-2.523 |
HCCCl |
Chloroacetylene |
3.550 |
6.070 |
-2.519 |
As4 |
Arsenic tetramer |
14.781 |
17.293 |
-2.512 |
CH2Cl2 |
Methylene chloride |
4.185 |
6.659 |
-2.475 |
Si2H6 |
disilane |
7.038 |
9.410 |
-2.372 |
C10H16 |
adamantane |
13.586 |
15.930 |
-2.344 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.685 |
8.000 |
-2.316 |
CS2 |
Carbon disulfide |
6.502 |
8.749 |
-2.246 |
C6H5F |
Fluorobenzene |
7.970 |
10.200 |
-2.230 |
BeH2 |
beryllium dihydride |
2.130 |
4.340 |
-2.211 |
C3H7OC3H7 |
di-n-propyl ether |
10.020 |
12.219 |
-2.200 |
CH3SCH3 |
Dimethyl sulfide |
5.446 |
7.550 |
-2.104 |
C5H10O |
3-Pentanone |
7.848 |
9.930 |
-2.082 |
C6H6 |
Benzene |
7.888 |
9.959 |
-2.071 |
C4H5N |
Pyrrole |
5.877 |
7.940 |
-2.062 |
CHCCH2CH3 |
1-Butyne |
5.373 |
7.410 |
-2.037 |
CH3CH2CH2Br |
n-propyl bromide |
7.048 |
9.070 |
-2.022 |
CH3CH2CH2CN |
Butanenitrile |
6.384 |
8.400 |
-2.016 |
CH3CH2SH |
ethanethiol |
5.393 |
7.380 |
-1.986 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.526 |
6.499 |
-1.973 |
C4H10O |
Methyl propyl ether |
6.889 |
8.860 |
-1.971 |
Cl2 |
Chlorine diatomic |
2.643 |
4.610 |
-1.967 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.546 |
6.499 |
-1.953 |
CF2Cl2 |
difluorodichloromethane |
4.446 |
6.370 |
-1.925 |
NH2CH2CH2CH3 |
1-Propanamine |
5.776 |
7.700 |
-1.924 |
CH2ClCH2OH |
2-Chloroethanol |
4.967 |
6.880 |
-1.913 |
C4H4O |
Furan |
5.319 |
7.230 |
-1.911 |
C5H10 |
Cyclopentane |
7.266 |
9.170 |
-1.903 |
C4H2 |
Diacetylene |
4.912 |
6.811 |
-1.898 |
C5H8O |
Cyclopentanone |
7.367 |
9.250 |
-1.883 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.097 |
7.969 |
-1.873 |
P |
Phosphorus atom |
1.767 |
3.630 |
-1.863 |
BrCN |
Cyanogen bromide |
4.004 |
5.824 |
-1.820 |
CH2CHCH2CH3 |
1-Butene |
6.010 |
7.830 |
-1.820 |
Br2 |
Bromine diatomic |
4.646 |
6.431 |
-1.785 |
CH2CHCHO |
Acrolein |
4.611 |
6.379 |
-1.768 |
CH3Br |
methyl bromide |
3.848 |
5.610 |
-1.762 |
C4H10O |
1-Butanol |
6.810 |
8.570 |
-1.760 |
C3H4N2 |
1H-Imidazole |
5.339 |
7.090 |
-1.751 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.343 |
8.049 |
-1.706 |
CH3CH2CH2CH3 |
Butane |
6.337 |
8.020 |
-1.682 |
Li |
Lithium atom |
22.662 |
24.330 |
-1.668 |
NO2 |
Nitrogen dioxide |
1.255 |
2.910 |
-1.655 |
C4H8O2 |
Ethyl acetate |
6.967 |
8.620 |
-1.653 |
CH2CHCHO |
Acrolein |
4.734 |
6.379 |
-1.646 |
CH3CH2COOH |
Propanoic Acid |
5.326 |
6.960 |
-1.634 |
SiH4 |
Silane |
3.195 |
4.777 |
-1.583 |
O3 |
Ozone |
1.503 |
3.079 |
-1.576 |
C3H7ONO |
Propyl nitrite |
6.943 |
8.500 |
-1.557 |
CH2CHCH3 |
Propene |
4.446 |
5.990 |
-1.543 |
AsH3 |
Arsine |
3.925 |
5.468 |
-1.543 |
CH3Cl |
Methyl chloride |
2.904 |
4.416 |
-1.512 |
H2S |
Hydrogen sulfide |
2.125 |
3.631 |
-1.506 |
CF3Cl |
Methane, chlorotrifluoro- |
3.171 |
4.650 |
-1.479 |
CH3CH2CHO |
Propanal |
4.886 |
6.350 |
-1.464 |
C2H2 |
Acetylene |
2.066 |
3.487 |
-1.421 |
HCOOC2H5 |
Ethyl formate |
5.468 |
6.880 |
-1.413 |
C2H5CN |
ethyl cyanide |
4.831 |
6.240 |
-1.409 |
CH3SH |
Methanethiol |
3.796 |
5.186 |
-1.390 |
C3H7OH |
1-Propanol |
5.280 |
6.670 |
-1.390 |
CH2CCH2 |
allene |
4.302 |
5.690 |
-1.388 |
CH3COCH3 |
Acetone |
4.885 |
6.270 |
-1.384 |
C3H6O3 |
1,3,5-Trioxane |
5.641 |
7.020 |
-1.379 |
Cl |
Chlorine atom |
0.817 |
2.180 |
-1.363 |
C2H4 |
Ethylene |
2.825 |
4.188 |
-1.362 |
C3H6 |
Cyclopropane |
4.283 |
5.640 |
-1.357 |
SeF6 |
Selenium hexafluoride |
3.966 |
5.320 |
-1.354 |
CH3OCH3 |
Dimethyl ether |
3.811 |
5.160 |
-1.349 |
CH2CO |
Ketene |
3.071 |
4.400 |
-1.328 |
C2N2 |
Cyanogen |
3.690 |
5.015 |
-1.325 |
CH3CH2OH |
Ethanol |
3.794 |
5.112 |
-1.318 |
HCl |
Hydrogen chloride |
1.235 |
2.515 |
-1.280 |
PH3 |
Phosphine |
2.976 |
4.237 |
-1.261 |
OCS |
Carbonyl sulfide |
3.839 |
5.090 |
-1.251 |
CF3CHF2 |
pentafluoroethane |
3.449 |
4.623 |
-1.174 |
C2F6 |
hexafluoroethane |
3.496 |
4.668 |
-1.172 |
CHONH2 |
formamide |
2.920 |
4.080 |
-1.159 |
CHONH2 |
formamide |
2.925 |
4.080 |
-1.154 |
C2H4O |
Ethylene oxide |
3.316 |
4.431 |
-1.114 |
C3H8 |
Propane |
4.821 |
5.921 |
-1.100 |
CH3NO2 |
Methane, nitro- |
3.702 |
4.800 |
-1.097 |
B2H6 |
Diborane |
4.035 |
5.115 |
-1.081 |
Ar |
Argon atom |
0.591 |
1.664 |
-1.073 |
SF6 |
Sulfur Hexafluoride |
3.467 |
4.490 |
-1.023 |
CH3NH2 |
methyl amine |
2.740 |
3.754 |
-1.014 |
C3F6 |
hexafluoropropene |
4.835 |
5.838 |
-1.004 |
GeF4 |
Germanium tetrafluoride |
3.061 |
4.050 |
-0.988 |
CH3OH |
Methyl alcohol |
2.264 |
3.210 |
-0.946 |
HCOOH |
Formic acid |
2.401 |
3.319 |
-0.918 |
NH3 |
Ammonia |
1.188 |
2.103 |
-0.915 |
SO2 |
Sulfur dioxide |
2.970 |
3.882 |
-0.912 |
C2H6 |
Ethane |
3.318 |
4.226 |
-0.908 |
HCN |
Hydrogen cyanide |
1.699 |
2.593 |
-0.894 |
F2SO |
Thionyl Fluoride |
3.048 |
3.927 |
-0.879 |
HCOOH |
Formic acid |
2.443 |
3.319 |
-0.876 |
H2CO |
Formaldehyde |
1.895 |
2.770 |
-0.874 |
NF3 |
Nitrogen trifluoride |
1.942 |
2.810 |
-0.868 |
CH2F2 |
Methane, difluoro- |
1.903 |
2.761 |
-0.858 |
CHF3 |
Methane, trifluoro- |
1.951 |
2.801 |
-0.850 |
CH3CHO |
Acetaldehyde |
3.428 |
4.278 |
-0.850 |
NO |
Nitric oxide |
0.869 |
1.698 |
-0.829 |
SO3 |
Sulfur trioxide |
3.492 |
4.297 |
-0.806 |
N2O |
Nitrous oxide |
2.230 |
2.998 |
-0.768 |
O2 |
Oxygen diatomic |
0.795 |
1.562 |
-0.767 |
PF5 |
Phosphorus pentafluoride |
2.887 |
3.650 |
-0.762 |
H2O |
Water |
0.747 |
1.501 |
-0.754 |
O2 |
Oxygen diatomic |
0.835 |
1.562 |
-0.726 |
CH3F |
Methyl fluoride |
1.857 |
2.540 |
-0.683 |
CH4 |
Methane |
1.799 |
2.448 |
-0.649 |
GeH4 |
Germane |
4.129 |
4.770 |
-0.641 |
CO |
Carbon monoxide |
1.313 |
1.953 |
-0.640 |
FCN |
Cyanogen fluoride |
1.944 |
2.550 |
-0.606 |
Be |
Beryllium atom |
5.027 |
5.600 |
-0.573 |
CO2 |
Carbon dioxide |
1.962 |
2.507 |
-0.545 |
N2 |
Nitrogen diatomic |
1.252 |
1.710 |
-0.458 |
F2 |
Fluorine diatomic |
0.738 |
1.160 |
-0.422 |
HF |
Hydrogen fluoride |
0.413 |
0.800 |
-0.387 |
Ne |
Neon atom |
0.183 |
0.381 |
-0.198 |
C10H8 |
Azulene |
15.853 |
15.520 |
0.333 |
Na |
Sodium atom |
27.191 |
24.110 |
3.082 |