species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.072 |
|
|
Li |
Lithium atom |
7.671 |
24.330 |
-16.659 |
Na |
Sodium atom |
18.093 |
24.110 |
-6.016 |
SiH3Cl |
chlorosilane |
5.045 |
9.113 |
-4.069 |
ClF3 |
Chlorine trifluoride |
3.427 |
7.483 |
-4.056 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
8.968 |
12.499 |
-3.532 |
ClF3 |
Chlorine trifluoride |
4.023 |
7.483 |
-3.460 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.853 |
17.886 |
-3.033 |
TiCl4 |
Titanium tetrachloride |
12.126 |
15.001 |
-2.875 |
PBr3 |
Phosphorus tribromide |
11.508 |
14.380 |
-2.872 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
7.144 |
10.000 |
-2.856 |
PCl3 |
Phosphorus trichloride |
8.009 |
10.634 |
-2.624 |
AsCl3 |
Arsenous trichloride |
8.812 |
11.370 |
-2.558 |
C6H5Br |
bromobenzene |
12.260 |
14.700 |
-2.440 |
CHBr3 |
bromoform |
9.430 |
11.840 |
-2.410 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
8.967 |
11.301 |
-2.334 |
SiCl4 |
Silane, tetrachloro- |
8.951 |
11.269 |
-2.319 |
CSe2 |
Carbon diselenide |
8.972 |
11.269 |
-2.298 |
BCl3 |
Borane, trichloro- |
6.508 |
8.700 |
-2.192 |
CS2 |
Carbon disulfide |
6.683 |
8.749 |
-2.065 |
BeH2 |
beryllium dihydride |
2.356 |
4.340 |
-1.984 |
Cl2CS |
Thiophosgene |
7.590 |
9.573 |
-1.982 |
CH2Br2 |
dibromomethane |
6.702 |
8.680 |
-1.978 |
Br2 |
Bromine diatomic |
4.472 |
6.431 |
-1.959 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
8.374 |
10.260 |
-1.886 |
CCl4 |
Carbon tetrachloride |
8.119 |
10.002 |
-1.883 |
Cl2 |
Chlorine diatomic |
2.751 |
4.610 |
-1.859 |
CH2Cl2 |
Methylene chloride |
4.810 |
6.659 |
-1.849 |
P |
Phosphorus atom |
1.818 |
3.630 |
-1.812 |
HCCCl |
Chloroacetylene |
4.301 |
6.070 |
-1.768 |
C5H12O |
1-Pentanol |
9.826 |
11.581 |
-1.754 |
CCl3CHO |
trichloroacetaldehyde |
8.751 |
10.500 |
-1.749 |
CHCl3 |
Chloroform |
6.440 |
8.129 |
-1.690 |
As4 |
Arsenic tetramer |
15.631 |
17.293 |
-1.662 |
H2Se |
Hydrogen selenide |
3.115 |
4.770 |
-1.655 |
CH2CHCHCH2 |
1,3-Butadiene |
7.225 |
8.881 |
-1.655 |
CFCl3 |
Trichloromonofluoromethane |
6.606 |
8.249 |
-1.643 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
8.483 |
10.120 |
-1.636 |
Br |
Bromine atom |
1.437 |
3.050 |
-1.613 |
CHFCl2 |
fluorodichloromethane |
5.001 |
6.611 |
-1.609 |
C2H3Br |
vinyl bromide |
5.995 |
7.590 |
-1.595 |
BBr3 |
Boron tribromide |
9.782 |
11.351 |
-1.569 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.850 |
8.401 |
-1.551 |
HBr |
hydrogen bromide |
2.066 |
3.616 |
-1.550 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
6.524 |
8.030 |
-1.506 |
CCl2O |
Phosgene |
5.296 |
6.790 |
-1.493 |
CHClCCl2 |
Trichloroethylene |
8.294 |
9.751 |
-1.457 |
CH3Br |
methyl bromide |
4.172 |
5.610 |
-1.438 |
C16H10 |
Pyrene |
28.287 |
29.720 |
-1.433 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
6.748 |
8.150 |
-1.402 |
CH3CHBrCH3 |
i-propyl bromide |
8.207 |
9.600 |
-1.393 |
BrCN |
Cyanogen bromide |
4.438 |
5.824 |
-1.385 |
Cl |
Chlorine atom |
0.824 |
2.180 |
-1.356 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.651 |
8.000 |
-1.350 |
C2H3Cl |
Ethene, chloro- |
5.062 |
6.410 |
-1.349 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.289 |
15.610 |
-1.321 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
6.842 |
8.161 |
-1.319 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
14.305 |
15.610 |
-1.305 |
CH3CH2Cl |
Ethyl chloride |
5.286 |
6.590 |
-1.303 |
H2S |
Hydrogen sulfide |
2.346 |
3.631 |
-1.284 |
CF2Cl2 |
difluorodichloromethane |
5.096 |
6.370 |
-1.275 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.246 |
6.499 |
-1.253 |
CH3SCH3 |
Dimethyl sulfide |
6.306 |
7.550 |
-1.244 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.280 |
6.499 |
-1.220 |
C5H11Cl |
Pentane, 1-chloro- |
10.803 |
12.000 |
-1.197 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
6.640 |
7.830 |
-1.190 |
PF3 |
Phosphorus trifluoride |
3.229 |
4.414 |
-1.185 |
C2H4S |
Thiirane |
5.726 |
6.910 |
-1.184 |
CH2CHCHCH2 |
1,3-Butadiene |
7.711 |
8.881 |
-1.170 |
AsH3 |
Arsine |
4.302 |
5.468 |
-1.166 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.845 |
8.000 |
-1.155 |
HCl |
Hydrogen chloride |
1.362 |
2.515 |
-1.153 |
CF3Br |
Bromotrifluoromethane |
4.519 |
5.650 |
-1.132 |
P4 |
Phosphorus tetramer |
12.468 |
13.589 |
-1.121 |
CH3CH2SH |
ethanethiol |
6.270 |
7.380 |
-1.109 |
CH3Cl |
Methyl chloride |
3.318 |
4.416 |
-1.098 |
OCS |
Carbonyl sulfide |
4.018 |
5.090 |
-1.072 |
CH2ClCH2OH |
2-Chloroethanol |
5.815 |
6.880 |
-1.066 |
C2H5Br |
Ethyl bromide |
6.229 |
7.280 |
-1.051 |
CH3CH2SH |
ethanethiol |
6.338 |
7.380 |
-1.042 |
CH2FCl |
fluorochloromethane |
3.469 |
4.509 |
-1.041 |
C14H10 |
Anthracene |
25.673 |
26.700 |
-1.027 |
Ar |
Argon atom |
0.641 |
1.664 |
-1.023 |
CF3Cl |
Methane, chlorotrifluoro- |
3.630 |
4.650 |
-1.020 |
C2H6O2S |
Dimethyl sulfone |
7.432 |
8.401 |
-0.968 |
Si2H6 |
disilane |
8.444 |
9.410 |
-0.966 |
N2O4 |
Dinitrogen tetroxide |
5.545 |
6.495 |
-0.950 |
C5H12 |
Propane, 2,2-dimethyl- |
9.300 |
10.240 |
-0.940 |
C6H5OCH3 |
Anisole |
12.162 |
13.100 |
-0.938 |
CH3CH2CH2Br |
n-propyl bromide |
8.150 |
9.070 |
-0.920 |
CH3CH2CH2CN |
Butanenitrile |
7.480 |
8.400 |
-0.920 |
C2H8N2 |
Ethylenediamine |
6.296 |
7.200 |
-0.904 |
C6H12 |
Cyclohexane |
10.125 |
11.000 |
-0.875 |
O3 |
Ozone |
2.205 |
3.079 |
-0.874 |
CH3CCH |
propyne |
4.681 |
5.550 |
-0.869 |
C6H15N |
triethylamine |
12.511 |
13.380 |
-0.868 |
C6H5CHO |
benzaldehyde |
11.936 |
12.800 |
-0.864 |
CH3SH |
Methanethiol |
4.333 |
5.186 |
-0.854 |
CHF2Cl |
difluorochloromethane |
3.588 |
4.440 |
-0.852 |
CHCCH2CH3 |
1-Butyne |
6.559 |
7.410 |
-0.851 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.034 |
9.879 |
-0.845 |
C5H5N |
Pyridine |
8.673 |
9.493 |
-0.820 |
C9H20 |
Nonane |
16.552 |
17.370 |
-0.818 |
CH3CH(NH2)CH3 |
2-Propanamine |
6.956 |
7.769 |
-0.813 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.169 |
7.969 |
-0.800 |
C2H2 |
Acetylene |
2.692 |
3.487 |
-0.795 |
NH2CH2CH2CH3 |
1-Propanamine |
6.909 |
7.700 |
-0.791 |
SiH4 |
Silane |
3.987 |
4.777 |
-0.790 |
CH2CO |
Ketene |
3.610 |
4.400 |
-0.790 |
N2H4 |
Hydrazine |
2.675 |
3.460 |
-0.785 |
C6H5F |
Fluorobenzene |
9.421 |
10.200 |
-0.779 |
SeF6 |
Selenium hexafluoride |
4.544 |
5.320 |
-0.776 |
C6H10O |
cyclohexanone |
10.299 |
11.061 |
-0.762 |
SO2 |
Sulfur dioxide |
3.121 |
3.882 |
-0.761 |
CH2CHCHO |
Acrolein |
5.620 |
6.379 |
-0.759 |
C6H12 |
Cyclohexane |
10.241 |
11.000 |
-0.759 |
C2N2 |
Cyanogen |
4.267 |
5.015 |
-0.748 |
C2H6O2 |
1,2-Ethanediol |
4.970 |
5.710 |
-0.740 |
C6H5OH |
phenol |
10.170 |
10.909 |
-0.739 |
C4H4O |
Furan |
6.495 |
7.230 |
-0.735 |
C3H8O2 |
Methane, dimethoxy- |
6.969 |
7.700 |
-0.731 |
C5H8O |
Cyclopentanone |
8.520 |
9.250 |
-0.730 |
C3H4N2 |
1H-Pyrazole |
6.503 |
7.230 |
-0.727 |
C4H10O |
Methyl propyl ether |
8.141 |
8.860 |
-0.719 |
C4H5N |
Pyrrole |
7.223 |
7.940 |
-0.716 |
C10H22 |
Decane |
18.384 |
19.100 |
-0.716 |
CH3CH2NH2 |
Ethylamine |
5.156 |
5.870 |
-0.713 |
CH3CH2COOH |
Propanoic Acid |
6.250 |
6.960 |
-0.710 |
CH3CCCH3 |
2-Butyne |
6.775 |
7.480 |
-0.706 |
C5H10O |
3-Pentanone |
9.239 |
9.930 |
-0.691 |
C3F8 |
perfluoropropane |
5.837 |
6.525 |
-0.688 |
GeF4 |
Germanium tetrafluoride |
3.365 |
4.050 |
-0.684 |
C10H8 |
naphthalene |
16.717 |
17.400 |
-0.683 |
C4H4N2O2 |
Uracil |
9.412 |
10.090 |
-0.678 |
CH3COCH2CH3 |
2-Butanone |
7.518 |
8.190 |
-0.672 |
C6H10 |
1-Hexyne |
10.232 |
10.900 |
-0.668 |
CH3COCH2CH3 |
2-Butanone |
7.523 |
8.190 |
-0.667 |
C3H7NO |
dimethylformamide |
7.144 |
7.809 |
-0.665 |
C5H10 |
Cyclopentane |
8.506 |
9.170 |
-0.664 |
C5H10 |
Cyclopentane |
8.506 |
9.170 |
-0.664 |
C6H5Cl |
chlorobenzene |
11.197 |
11.861 |
-0.663 |
C6H12 |
hex-1-ene |
10.988 |
11.650 |
-0.662 |
C5H12O |
Propane, 1-ethoxy- |
10.018 |
10.680 |
-0.662 |
PH3 |
Phosphine |
3.578 |
4.237 |
-0.658 |
C5H10 |
2-Pentene, (E)- |
9.184 |
9.839 |
-0.656 |
SF6 |
Sulfur Hexafluoride |
3.835 |
4.490 |
-0.655 |
CF3CHF2 |
pentafluoroethane |
3.970 |
4.623 |
-0.653 |
NO2 |
Nitrogen dioxide |
2.264 |
2.910 |
-0.647 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.084 |
13.729 |
-0.645 |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.905 |
4.549 |
-0.644 |
CH3OCH3 |
Dimethyl ether |
4.523 |
5.160 |
-0.636 |
C3H8O3 |
1,2,3-Propanetriol |
7.231 |
7.860 |
-0.629 |
C4H6O2 |
2,3-Butanedione |
7.572 |
8.201 |
-0.629 |
C5H10O |
2-Pentanone |
9.302 |
9.930 |
-0.628 |
CH3COOH |
Acetic acid |
4.525 |
5.149 |
-0.624 |
C5H10O |
2-Pentanone |
9.308 |
9.930 |
-0.621 |
C2F6 |
hexafluoroethane |
4.047 |
4.668 |
-0.621 |
C5H11N |
Piperidine |
9.700 |
10.320 |
-0.619 |
CH3CH2OH |
Ethanol |
4.500 |
5.112 |
-0.612 |
C2H4 |
Ethylene |
3.579 |
4.188 |
-0.609 |
F2SO |
Thionyl Fluoride |
3.319 |
3.927 |
-0.608 |
CHOCH2CH2CH3 |
Butanal |
7.573 |
8.180 |
-0.607 |
NH3 |
Ammonia |
1.502 |
2.103 |
-0.600 |
N2O |
Nitrous oxide |
2.398 |
2.998 |
-0.600 |
C6H5CHCH2 |
Styrene |
13.810 |
14.409 |
-0.599 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.454 |
8.049 |
-0.596 |
C6H4O2 |
parabenzoquinone |
10.634 |
11.229 |
-0.595 |
C6H4O2 |
parabenzoquinone |
10.638 |
11.229 |
-0.592 |
SO3 |
Sulfur trioxide |
3.707 |
4.297 |
-0.590 |
CH2F2 |
Methane, difluoro- |
2.171 |
2.761 |
-0.590 |
NF3 |
Nitrogen trifluoride |
2.225 |
2.810 |
-0.584 |
C3H4N2 |
1H-Imidazole |
6.506 |
7.090 |
-0.584 |
CHONH2 |
formamide |
3.499 |
4.080 |
-0.581 |
CHONH2 |
formamide |
3.499 |
4.080 |
-0.580 |
CH2CHCHO |
Acrolein |
5.801 |
6.379 |
-0.579 |
C2H5CN |
ethyl cyanide |
5.664 |
6.240 |
-0.576 |
C5H12 |
Pentane |
9.307 |
9.879 |
-0.573 |
C2H4O |
Ethylene oxide |
3.859 |
4.431 |
-0.572 |
SiF4 |
Silicon tetrafluoride |
2.747 |
3.319 |
-0.572 |
CHOCHCHCH3 |
2-Butenal |
7.935 |
8.500 |
-0.565 |
CH3NO2 |
Methane, nitro- |
4.235 |
4.800 |
-0.564 |
CHF3 |
Methane, trifluoro- |
2.238 |
2.801 |
-0.563 |
CF4 |
Carbon tetrafluoride |
2.266 |
2.824 |
-0.558 |
C4H4O2 |
2-Oxetanone, 4-methylene- |
7.443 |
8.000 |
-0.557 |
CH3CH2CHO |
Propanal |
5.799 |
6.350 |
-0.551 |
B2H6 |
Diborane |
4.565 |
5.115 |
-0.550 |
C5H11N |
Piperidine |
9.770 |
10.320 |
-0.550 |
H2O |
Water |
0.955 |
1.501 |
-0.546 |
C6H6 |
Benzene |
9.415 |
9.959 |
-0.544 |
HCN |
Hydrogen cyanide |
2.052 |
2.593 |
-0.541 |
C4H2 |
Diacetylene |
6.270 |
6.811 |
-0.540 |
H2CO |
Formaldehyde |
2.231 |
2.770 |
-0.539 |
C6H5NH2 |
aniline |
11.045 |
11.581 |
-0.535 |
C4H10O |
1-Butanol |
8.037 |
8.570 |
-0.533 |
C4H10O |
2-Butanol, (.+/-.)- |
8.039 |
8.570 |
-0.530 |
CH3OH |
Methyl alcohol |
2.680 |
3.210 |
-0.529 |
CH3COOCH3 |
methyl acetate |
6.285 |
6.811 |
-0.526 |
C6H14 |
Hexane |
11.104 |
11.630 |
-0.525 |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
7.359 |
7.880 |
-0.522 |
CH3OCHO |
methyl formate |
4.540 |
5.050 |
-0.510 |
C8H18 |
Octane |
14.730 |
15.239 |
-0.510 |
BF3 |
Borane, trifluoro- |
1.912 |
2.420 |
-0.508 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
3.892 |
4.400 |
-0.508 |
HCOOC2H5 |
Ethyl formate |
6.373 |
6.880 |
-0.507 |
B |
Boron atom |
2.523 |
3.030 |
-0.507 |
C4H8O2 |
1,4-Dioxane |
7.925 |
8.430 |
-0.505 |
C4H4S |
Thiophene |
8.508 |
9.010 |
-0.502 |
C3H7OC3H7 |
di-n-propyl ether |
11.717 |
12.219 |
-0.502 |
C4H10O |
Ethoxy ethane |
8.229 |
8.730 |
-0.501 |
CH3CH2CH2CH3 |
Butane |
7.523 |
8.020 |
-0.497 |
O2 |
Oxygen diatomic |
1.065 |
1.562 |
-0.496 |
C3H6 |
Cyclopropane |
5.148 |
5.640 |
-0.492 |
C4H8O2 |
Ethyl acetate |
8.128 |
8.620 |
-0.492 |
CH2CHCH3 |
Propene |
5.498 |
5.990 |
-0.491 |
HCOOH |
Formic acid |
2.829 |
3.319 |
-0.490 |
CH2CHCH2CH3 |
1-Butene |
7.341 |
7.830 |
-0.489 |
CH2CHCH2CH2CH3 |
1-pentene |
9.164 |
9.650 |
-0.486 |
CH3CH(CH3)CH3 |
Isobutane |
7.530 |
8.009 |
-0.480 |
CH3NH2 |
methyl amine |
3.276 |
3.754 |
-0.477 |
CH3COCH3 |
Acetone |
5.802 |
6.270 |
-0.467 |
CH3COCH3 |
Acetone |
5.803 |
6.270 |
-0.467 |
C7H16 |
heptane |
12.911 |
13.371 |
-0.460 |
C3H7ONO |
Propyl nitrite |
8.044 |
8.500 |
-0.456 |
C3H7ONO |
Propyl nitrite |
8.044 |
8.500 |
-0.456 |
HCOOH |
Formic acid |
2.883 |
3.319 |
-0.436 |
C6H5CH3 |
toluene |
11.429 |
11.861 |
-0.432 |
C3H7OH |
1-Propanol |
6.245 |
6.670 |
-0.424 |
PF5 |
Phosphorus pentafluoride |
3.226 |
3.650 |
-0.424 |
CO2 |
Carbon dioxide |
2.086 |
2.507 |
-0.421 |
CH3CHCHCH3 |
2-Butene, (E)- |
7.461 |
7.880 |
-0.420 |
C3H7OH |
1-Propanol |
6.255 |
6.670 |
-0.415 |
O2 |
Oxygen diatomic |
1.150 |
1.562 |
-0.412 |
CH3F |
Methyl fluoride |
2.131 |
2.540 |
-0.409 |
NO |
Nitric oxide |
1.290 |
1.698 |
-0.408 |
C10H16 |
adamantane |
15.522 |
15.930 |
-0.407 |
C3H7OC3H7 |
di-n-propyl ether |
11.813 |
12.219 |
-0.406 |
CH3CN |
Acetonitrile |
3.884 |
4.280 |
-0.396 |
C3H6O3 |
1,3,5-Trioxane |
6.626 |
7.020 |
-0.393 |
C4H5N |
(E)-2-Butenenitrile |
7.809 |
8.201 |
-0.392 |
C2H6 |
Ethane |
3.843 |
4.226 |
-0.383 |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.219 |
9.591 |
-0.371 |
CH3CHOHCH3 |
Isopropyl alcohol |
6.310 |
6.670 |
-0.360 |
HD |
Deuterium hydride |
0.439 |
0.791 |
-0.352 |
H2 |
Hydrogen diatomic |
0.439 |
0.787 |
-0.349 |
F2 |
Fluorine diatomic |
0.813 |
1.160 |
-0.347 |
D2 |
Deuterium diatomic |
0.439 |
0.783 |
-0.344 |
HF |
Hydrogen fluoride |
0.479 |
0.800 |
-0.322 |
CH2CCH2 |
allene |
5.370 |
5.690 |
-0.320 |
FCN |
Cyanogen fluoride |
2.230 |
2.550 |
-0.320 |
CH4 |
Methane |
2.142 |
2.448 |
-0.306 |
C2H6 |
Ethane |
3.931 |
4.226 |
-0.295 |
C2H5SC2H5 |
Diethyl sulfide |
10.257 |
10.549 |
-0.292 |
CH3NHCH3 |
Dimethylamine |
5.156 |
5.447 |
-0.292 |
C6H5NO2 |
Nitrobenzene |
11.969 |
12.259 |
-0.290 |
CO |
Carbon monoxide |
1.689 |
1.953 |
-0.264 |
N2 |
Nitrogen diatomic |
1.449 |
1.710 |
-0.261 |
C2H5F |
fluoroethane |
3.912 |
4.164 |
-0.252 |
C3F6 |
hexafluoropropene |
5.621 |
5.838 |
-0.218 |
CH3CHO |
Acetaldehyde |
4.082 |
4.278 |
-0.196 |
C3H8 |
Propane |
5.735 |
5.921 |
-0.187 |
GeH4 |
Germane |
4.625 |
4.770 |
-0.145 |
H2+ |
Hydrogen cation |
0.331 |
0.469 |
-0.139 |
C3H2N2 |
Malononitrile |
5.657 |
5.790 |
-0.132 |
CH3COCH3 |
Acetone |
6.200 |
6.270 |
-0.070 |
C60 |
Buckminsterfullerene |
78.957 |
79.000 |
-0.043 |
N(CH3)3 |
Trimethylamine |
7.051 |
7.076 |
-0.024 |
C6H5CN |
phenyl cyanide |
11.959 |
11.981 |
-0.022 |
CO |
Carbon monoxide |
1.965 |
1.953 |
0.012 |
C6F6 |
hexafluorobenzene |
9.748 |
9.580 |
0.168 |
C5H8 |
Spiropentane |
8.354 |
8.049 |
0.305 |
N2 |
Nitrogen diatomic |
2.096 |
1.710 |
0.386 |
C5H12 |
Butane, 2-methyl- |
9.253 |
8.770 |
0.484 |
C12H10 |
biphenyl |
20.208 |
19.640 |
0.568 |
B3N3H6 |
borazine |
8.597 |
8.000 |
0.596 |
C24H12 |
Coronene |
43.480 |
42.499 |
0.981 |
Be |
Beryllium atom |
6.952 |
5.600 |
1.352 |
C10H8 |
Azulene |
18.326 |
15.520 |
2.806 |
C10H8 |
Azulene |
18.327 |
15.520 |
2.807 |
MgO |
magnesium oxide |
5.119 |
1.750 |
3.369 |
CaO |
Calcium monoxide |
11.597 |
2.841 |
8.757 |