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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for HSEh1PBE/6-31+G**

species name calculated experimental difference
C4H8O2 Butanoic acid 8.080    
NaLi lithium sodium 33.326 39.999 -6.673
SiH3Cl chlorosilane 5.012 9.113 -4.101
SiH3Cl chlorosilane 5.013 9.113 -4.100
ClF3 Chlorine trifluoride 3.735 7.483 -3.748
CH3CHClCH2CH3 Butane, 2-chloro- 8.899 12.499 -3.600
Li Lithium atom 20.911 24.330 -3.419
ClF3 Chlorine trifluoride 4.399 7.483 -3.084
CH2ClCH2CH3 Propane, 1-chloro- 7.083 10.000 -2.917
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.861 11.301 -2.440
TiCl4 Titanium tetrachloride 12.814 15.001 -2.187
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.789 17.886 -2.097
PCl3 Phosphorus trichloride 8.582 10.634 -2.052
CSe2 Carbon diselenide 9.238 11.269 -2.031
C6H5Br bromobenzene 12.699 14.700 -2.001
PBr3 Phosphorus tribromide 12.382 14.380 -1.998
C5H12O 1-Pentanol 9.589 11.581 -1.992
BCl3 Borane, trichloro- 6.782 8.700 -1.918
BCl3 Borane, trichloro- 6.784 8.700 -1.916
CS2 Carbon disulfide 6.857 8.749 -1.892
CS2 Carbon disulfide 6.858 8.749 -1.891
AsCl3 Arsenous trichloride 9.506 11.370 -1.864
BeH2 beryllium dihydride 2.480 4.340 -1.860
BeH2 beryllium dihydride 2.480 4.340 -1.860
GeCl4 Germanium Tetrachloride 10.678 12.490 -1.813
SiCl4 Silane, tetrachloro- 9.509 11.269 -1.761
CHBr3 bromoform 10.217 11.840 -1.623
HCCCl Chloroacetylene 4.447 6.070 -1.623
CH2Cl2 Methylene chloride 5.082 6.659 -1.577
CH2Cl2 Methylene chloride 5.083 6.659 -1.577
(CH3)3CC(CH3)3 tetramethylbutane 14.040 15.610 -1.570
(CH3)3CC(CH3)3 tetramethylbutane 14.040 15.610 -1.570
CH2ClCHCl2 1,1,2-trichloroethane 8.728 10.260 -1.532
Cl2CS Thiophosgene 8.045 9.573 -1.528
Cl2 Chlorine diatomic 3.105 4.610 -1.506
P Phosphorus atom 2.147 3.630 -1.483
CH2CHCHCH2 1,3-Butadiene 7.400 8.881 -1.480
CH2Br2 dibromomethane 7.285 8.680 -1.395
C5H11Cl Pentane, 1-chloro- 10.658 12.000 -1.342
Si2H6 disilane 8.085 9.410 -1.325
C9H20 Nonane 16.072 17.370 -1.298
CH3CH2Cl Ethyl chloride 5.294 6.590 -1.295
H2Se Hydrogen selenide 3.482 4.770 -1.288
CCl3CHO trichloroacetaldehyde 9.232 10.500 -1.268
AsH3 Arsine 4.207 5.468 -1.261
C2H3Br vinyl bromide 6.341 7.590 -1.249
CHFCl2 fluorodichloromethane 5.364 6.611 -1.247
C10H22 Decane 17.856 19.100 -1.244
CH3CCl3 Ethane, 1,1,1-trichloro- 8.878 10.120 -1.242
CCl4 Carbon tetrachloride 8.761 10.002 -1.241
CCl4 Carbon tetrachloride 8.761 10.002 -1.241
CH3CHBrCH3 i-propyl bromide 8.361 9.600 -1.239
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.805 8.030 -1.226
CHCl3 Chloroform 6.937 8.129 -1.193
CHCl3 Chloroform 6.938 8.129 -1.192
CCl2O Phosgene 5.607 6.790 -1.183
C2H3Cl Ethene, chloro- 5.230 6.410 -1.180
As4 Arsenic tetramer 16.124 17.293 -1.170
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.986 8.150 -1.165
CH3Br methyl bromide 4.446 5.610 -1.164
CH3SCH3 Dimethyl sulfide 6.392 7.550 -1.158
Br2 Bromine diatomic 5.273 6.431 -1.158
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.846 8.000 -1.155
C2H4S Thiirane 5.758 6.910 -1.152
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.350 6.499 -1.149
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.256 8.401 -1.144
C6H12 Cyclohexane 9.861 11.000 -1.139
C5H12 Propane, 2,2-dimethyl- 9.112 10.240 -1.128
CFCl3 Trichloromonofluoromethane 7.126 8.249 -1.124
BrCN Cyanogen bromide 4.712 5.824 -1.112
CH3CHCl2 Ethane, 1,1-dichloro- 7.059 8.161 -1.102
CHClCCl2 Trichloroethylene 8.650 9.751 -1.100
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.401 6.499 -1.098
BBr3 Boron tribromide 10.261 11.351 -1.090
HBr hydrogen bromide 2.532 3.616 -1.084
SiH4 Silane 3.705 4.777 -1.072
SiH4 Silane 3.705 4.777 -1.072
SiH4 Silane 3.706 4.777 -1.071
H2S Hydrogen sulfide 2.581 3.631 -1.049
H2S Hydrogen sulfide 2.582 3.631 -1.048
CH3Cl Methyl chloride 3.375 4.416 -1.041
CH3Cl Methyl chloride 3.375 4.416 -1.041
C6H15N triethylamine 12.349 13.380 -1.030
CH3CH2SH ethanethiol 6.353 7.380 -1.027
CH3CH2SH ethanethiol 6.353 7.380 -1.027
C16H10 Pyrene 28.716 29.720 -1.004
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.000 8.000 -1.000
C6H12 Cyclohexane 10.006 11.000 -0.994
CH2ClCH2OH 2-Chloroethanol 5.900 6.880 -0.980
HCl Hydrogen chloride 1.544 2.515 -0.971
HCl Hydrogen chloride 1.544 2.515 -0.971
HCl Hydrogen chloride 1.544 2.515 -0.970
P4 Phosphorus tetramer 12.621 13.589 -0.967
CH2CCl2 Ethene, 1,1-dichloro- 6.864 7.830 -0.966
C5H12O Propane, 1-ethoxy- 9.715 10.680 -0.965
CH3CH2CH2CN Butanenitrile 7.436 8.400 -0.964
CH3CH2CH2CN Butanenitrile 7.437 8.400 -0.963
CH2CHCHCH2 1,3-Butadiene 7.930 8.881 -0.951
C8H18 Octane 14.296 15.239 -0.943
C4H10O Methyl propyl ether 7.925 8.860 -0.935
C2H6O2S Dimethyl sulfone 7.469 8.401 -0.932
CH3CH2SH ethanethiol 6.449 7.380 -0.931
OCS Carbonyl sulfide 4.163 5.090 -0.927
OCS Carbonyl sulfide 4.163 5.090 -0.927
Ar Argon atom 0.766 1.664 -0.898
C5H12 Pentane 8.991 9.879 -0.889
C5H10 Cyclopentane 8.285 9.170 -0.885
C6H14 Hexane 10.753 11.630 -0.877
CH3CH(NH2)CH3 2-Propanamine 6.896 7.769 -0.874
CH2FCl fluorochloromethane 3.638 4.509 -0.872
CF2Cl2 difluorodichloromethane 5.506 6.370 -0.864
CF2Cl2 difluorodichloromethane 5.507 6.370 -0.863
NH2CH2CH2CH3 1-Propanamine 6.839 7.700 -0.860
NH2CH2CH2CH3 1-Propanamine 6.840 7.700 -0.860
C5H10O 3-Pentanone 9.071 9.930 -0.859
PF3 Phosphorus trifluoride 3.559 4.414 -0.855
C7H16 heptane 12.520 13.371 -0.851
C5H10 2-Pentene, (E)- 9.001 9.839 -0.839
C2H5Br Ethyl bromide 6.445 7.280 -0.836
C3H8O2 Methane, dimethoxy- 6.867 7.700 -0.833
CH3CCH propyne 4.720 5.550 -0.830
CHCCH2CH3 1-Butyne 6.583 7.410 -0.827
CHCCH2CH3 1-Butyne 6.583 7.410 -0.827
CH3CH2CH2CH3 Butane 7.201 8.020 -0.819
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.061 9.879 -0.818
C6H10O cyclohexanone 10.253 11.061 -0.807
C3H7OC3H7 di-n-propyl ether 11.416 12.219 -0.803
N2O4 Dinitrogen tetroxide 5.694 6.495 -0.800
PH3 Phosphine 3.441 4.237 -0.795
PH3 Phosphine 3.441 4.237 -0.795
CH3CH2CH2Br n-propyl bromide 8.276 9.070 -0.794
CH3CH2CH2CH3 Butane 7.241 8.020 -0.779
C3H7OC3H7 di-n-propyl ether 11.444 12.219 -0.775
CH3COCH2CH3 2-Butanone 7.421 8.190 -0.769
C2H8N2 Ethylenediamine 6.439 7.200 -0.761
CH3CCCH3 2-Butyne 6.722 7.480 -0.759
C5H10O 2-Pentanone 9.173 9.930 -0.757
C5H8O Cyclopentanone 8.498 9.250 -0.751
C5H8O Cyclopentanone 8.499 9.250 -0.751
C6H12 hex-1-ene 10.907 11.650 -0.743
C6H12 hex-1-ene 10.907 11.650 -0.743
C4H10O Ethoxy ethane 7.988 8.730 -0.742
C4H10O Ethoxy ethane 7.989 8.730 -0.741
CH3CH2NH2 Ethylamine 5.130 5.870 -0.740
C2H6O2 1,2-Ethanediol 4.972 5.710 -0.738
C4H10O 1-Butanol 7.838 8.570 -0.731
C6H10 1-Hexyne 10.172 10.900 -0.729
C6H5OCH3 Anisole 12.375 13.100 -0.724
CH3OCH3 Dimethyl ether 4.436 5.160 -0.724
CH3OCH3 Dimethyl ether 4.436 5.160 -0.723
CHOCH2CH2CH3 Butanal 7.457 8.180 -0.723
C5H11N Piperidine 9.609 10.320 -0.711
CH3CH2OH Ethanol 4.406 5.112 -0.707
CH3CH2OH Ethanol 4.407 5.112 -0.706
CH3CH(CH3)CH3 Isobutane 7.305 8.009 -0.704
CH3SH Methanethiol 4.483 5.186 -0.704
CH3SH Methanethiol 4.485 5.186 -0.702
CH3SH Methanethiol 4.485 5.186 -0.702
CH3CH2COOH Propanoic Acid 6.263 6.960 -0.697
C3H7NO dimethylformamide 7.115 7.809 -0.695
C3H6 Cyclopropane 4.955 5.640 -0.685
CF3Cl Methane, chlorotrifluoro- 3.966 4.650 -0.684
CF3Cl Methane, chlorotrifluoro- 3.967 4.650 -0.683
C2H2 Acetylene 2.804 3.487 -0.683
C3H6 Cyclopropane 4.957 5.640 -0.683
C3H6 Cyclopropane 4.957 5.640 -0.683
C2H2 Acetylene 2.804 3.487 -0.682
CF3Br Bromotrifluoromethane 4.979 5.650 -0.671
CH2CO Ketene 3.734 4.400 -0.665
CH2CO Ketene 3.735 4.400 -0.664
CH3SOCH3 Dimethyl sulfoxide 7.305 7.969 -0.664
CH2CHCH2CH2CH3 1-pentene 8.995 9.650 -0.655
C4H10O 2-Butanol, (.+/-.)- 7.917 8.570 -0.652
C5H11N Piperidine 9.678 10.320 -0.642
C2H4O Ethylene oxide 3.796 4.431 -0.635
C2H4O Ethylene oxide 3.796 4.431 -0.634
CH2CHCHO Acrolein 5.746 6.379 -0.633
N2H4 Hydrazine 2.827 3.460 -0.633
O3 Ozone 2.448 3.079 -0.631
O3 Ozone 2.448 3.079 -0.631
H Hydrogen atom 0.039 0.667 -0.627
H Hydrogen atom 0.039 0.667 -0.627
CH3CH2CHO Propanal 5.733 6.350 -0.617
CH3CH2CHO Propanal 5.733 6.350 -0.617
C2N2 Cyanogen 4.402 5.015 -0.613
C14H10 Anthracene 26.089 26.700 -0.611
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.442 8.049 -0.607
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.442 8.049 -0.607
C6H5CHO benzaldehyde 12.196 12.800 -0.605
C6H5CHO benzaldehyde 12.199 12.800 -0.601
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.282 7.880 -0.598
C5H5N Pyridine 8.896 9.493 -0.598
C2H5CN ethyl cyanide 5.651 6.240 -0.589
C2H5CN ethyl cyanide 5.653 6.240 -0.587
CHF2Cl difluorochloromethane 3.855 4.440 -0.585
C4H6O2 2,3-Butanedione 7.616 8.201 -0.584
B2H6 Diborane 4.532 5.115 -0.583
B2H6 Diborane 4.532 5.115 -0.583
B2H6 Diborane 4.532 5.115 -0.583
C4H8O2 Ethyl acetate 8.042 8.620 -0.578
C2H4 Ethylene 3.612 4.188 -0.576
C2H4 Ethylene 3.613 4.188 -0.575
C3H7OH 1-Propanol 6.104 6.670 -0.566
C2H6 Ethane 3.671 4.226 -0.555
C3H7OH 1-Propanol 6.117 6.670 -0.553
C10H16 adamantane 15.380 15.930 -0.550
CH3OH Methyl alcohol 2.660 3.210 -0.550
CH3OH Methyl alcohol 2.660 3.210 -0.550
HCOOC2H5 Ethyl formate 6.334 6.880 -0.546
CH3COOCH3 methyl acetate 6.271 6.811 -0.540
C3H8O3 1,2,3-Propanetriol 7.321 7.860 -0.539
CH3COOH Acetic acid 4.611 5.149 -0.539
CH3CHCHCH3 2-Butene, (E)- 7.350 7.880 -0.530
CH2CHCH2CH2CH3 1-pentene 9.123 9.650 -0.527
NH3 Ammonia 1.579 2.103 -0.524
NH3 Ammonia 1.579 2.103 -0.524
H2CO Formaldehyde 2.247 2.770 -0.523
H2CO Formaldehyde 2.247 2.770 -0.523
H2CO Formaldehyde 2.247 2.770 -0.523
C6H5F Fluorobenzene 9.682 10.200 -0.518
C4H4O Furan 6.712 7.230 -0.518
C4H4O Furan 6.715 7.230 -0.515
C3H7ONO Propyl nitrite 7.991 8.500 -0.509
C3H7ONO Propyl nitrite 7.992 8.500 -0.508
C4H8O2 1,4-Dioxane 7.923 8.430 -0.507
CH2CHCH2CH3 1-Butene 7.332 7.830 -0.498
CH2CHCH2CH3 1-Butene 7.332 7.830 -0.498
C2H6 Ethane 3.735 4.226 -0.491
C3H4N2 1H-Pyrazole 6.739 7.230 -0.491
CH2CHCH3 Propene 5.499 5.990 -0.490
C2H6 Ethane 3.736 4.226 -0.490
C2H6 Ethane 3.736 4.226 -0.490
C2H6 Ethane 3.736 4.226 -0.490
H2O Water 1.012 1.501 -0.489
H2O Water 1.013 1.501 -0.489
CH2CHCH3 Propene 5.502 5.990 -0.488
CH2CHCH3 Propene 5.502 5.990 -0.488
CH3COCH3 Acetone 5.786 6.270 -0.483
CH3COCH3 Acetone 5.787 6.270 -0.483
HCN Hydrogen cyanide 2.111 2.593 -0.483
CH3NH2 methyl amine 3.271 3.754 -0.483
CH3NH2 methyl amine 3.271 3.754 -0.482
HCN Hydrogen cyanide 2.111 2.593 -0.482
CH2F2 Methane, difluoro- 2.284 2.761 -0.477
CH2F2 Methane, difluoro- 2.284 2.761 -0.476
CHOCHCHCH3 2-Butenal 8.027 8.500 -0.473
CH3OCHO methyl formate 4.579 5.050 -0.471
N2O Nitrous oxide 2.530 2.998 -0.468
N2O Nitrous oxide 2.530 2.998 -0.468
C2H5SC2H5 Diethyl sulfide 10.086 10.549 -0.464
C6H5OH phenol 10.451 10.909 -0.458
NO2 Nitrogen dioxide 2.455 2.910 -0.455
NO2 Nitrogen dioxide 2.455 2.910 -0.455
SO2 Sulfur dioxide 3.430 3.882 -0.452
SO2 Sulfur dioxide 3.432 3.882 -0.451
CH3CHOHCH3 Isopropyl alcohol 6.223 6.670 -0.447
CH3NO2 Methane, nitro- 4.358 4.800 -0.441
CH3NO2 Methane, nitro- 4.359 4.800 -0.441
C Carbon atom 1.319 1.760 -0.441
C4H2 Diacetylene 6.376 6.811 -0.435
CH4 Methane 2.014 2.448 -0.434
CHONH2 formamide 3.646 4.080 -0.434
CHONH2 formamide 3.646 4.080 -0.434
CHONH2 formamide 3.646 4.080 -0.434
CH4 Methane 2.015 2.448 -0.433
C3H8 Propane 5.499 5.921 -0.423
C3H8 Propane 5.500 5.921 -0.422
C3H8 Propane 5.500 5.921 -0.422
C4H4O2 2-Oxetanone, 4-methylene- 7.583 8.000 -0.418
HD Deuterium hydride 0.376 0.791 -0.415
GeH4 Germane 4.356 4.770 -0.414
CH2CHCHO Acrolein 5.967 6.379 -0.413
CH2CHCHO Acrolein 5.967 6.379 -0.412
GeH4 Germane 4.359 4.770 -0.412
H2 Hydrogen diatomic 0.376 0.787 -0.411
D2 Deuterium diatomic 0.376 0.783 -0.407
CH3F Methyl fluoride 2.134 2.540 -0.406
CH3F Methyl fluoride 2.134 2.540 -0.406
CH3F Methyl fluoride 2.134 2.540 -0.406
C4H5N Pyrrole 7.537 7.940 -0.403
B Boron atom 2.629 3.030 -0.401
CF3CH2F 1,1,1,2-tetrafluoroethane 4.160 4.549 -0.389
CH3CN Acetonitrile 3.895 4.280 -0.384
CH3CN Acetonitrile 3.897 4.280 -0.382
SO3 Sulfur trioxide 3.922 4.297 -0.375
SO3 Sulfur trioxide 3.923 4.297 -0.374
CH3CONH2 Acetamide 5.301 5.670 -0.368
C5H9N Propanenitrile, 2,2-dimethyl- 9.223 9.591 -0.368
HCOOH Formic acid 2.952 3.319 -0.368
HCOOH Formic acid 2.952 3.319 -0.367
C6H5Cl chlorobenzene 11.496 11.861 -0.365
SeF6 Selenium hexafluoride 4.958 5.320 -0.362
CH3NHCH3 Dimethylamine 5.089 5.447 -0.358
BF3 Borane, trifluoro- 2.062 2.420 -0.358
BF3 Borane, trifluoro- 2.062 2.420 -0.358
C3H4N2 1H-Imidazole 6.734 7.090 -0.356
C3H4N2 1H-Imidazole 6.734 7.090 -0.356
CHF3 Methane, trifluoro- 2.450 2.801 -0.351
CHF3 Methane, trifluoro- 2.450 2.801 -0.350
CH3CF3 Ethane, 1,1,1-trifluoro- 4.051 4.400 -0.348
C10H8 naphthalene 17.052 17.400 -0.347
C10H8 naphthalene 17.052 17.400 -0.347
O2 Oxygen diatomic 1.219 1.562 -0.342
O2 Oxygen diatomic 1.219 1.562 -0.342
NF3 Nitrogen trifluoride 2.479 2.810 -0.330
NF3 Nitrogen trifluoride 2.479 2.810 -0.330
O Oxygen atom 0.474 0.802 -0.328
CO2 Carbon dioxide 2.183 2.507 -0.324
CO2 Carbon dioxide 2.184 2.507 -0.324
CO2 Carbon dioxide 2.184 2.507 -0.324
GeF4 Germanium tetrafluoride 3.730 4.050 -0.320
C2H5F fluoroethane 3.850 4.164 -0.314
CF3CHF2 pentafluoroethane 4.314 4.623 -0.310
C4H5N (E)-2-Butenenitrile 7.892 8.201 -0.308
SiF4 Silicon tetrafluoride 3.019 3.319 -0.300
C6H4Cl2 1,3-dichlorobenzene 13.429 13.729 -0.300
HCOOH Formic acid 3.022 3.319 -0.297
C3H6O3 1,3,5-Trioxane 6.724 7.020 -0.296
C6H6 Benzene 9.673 9.959 -0.287
NO Nitric oxide 1.412 1.698 -0.286
C6H6 Benzene 9.674 9.959 -0.286
CH2CCH2 allene 5.407 5.690 -0.283
CH2CCH2 allene 5.408 5.690 -0.282
O2 Oxygen diatomic 1.287 1.562 -0.275
O2 Oxygen diatomic 1.288 1.562 -0.274
CF4 Carbon tetrafluoride 2.555 2.824 -0.269
F2SO Thionyl Fluoride 3.659 3.927 -0.268
C6H5CHCH2 Styrene 14.147 14.409 -0.262
C6H5CH3 toluene 11.599 11.861 -0.262
SF6 Sulfur Hexafluoride 4.252 4.490 -0.238
HF Hydrogen fluoride 0.564 0.800 -0.236
C6H4O2 parabenzoquinone 10.995 11.229 -0.235
CO Carbon monoxide 1.738 1.953 -0.215
C2F6 hexafluoroethane 4.455 4.668 -0.213
FCN Cyanogen fluoride 2.342 2.550 -0.208
C4H4S Thiophene 8.809 9.010 -0.201
C3F8 perfluoropropane 6.325 6.525 -0.200
C6H5NH2 aniline 11.382 11.581 -0.199
CH3CHO Acetaldehyde 4.096 4.278 -0.183
CH3CHO Acetaldehyde 4.096 4.278 -0.182
N2 Nitrogen diatomic 1.530 1.710 -0.180
N2 Nitrogen diatomic 1.530 1.710 -0.180
N2 Nitrogen diatomic 1.530 1.710 -0.180
F2 Fluorine diatomic 0.992 1.160 -0.168
H2+ Hydrogen cation 0.310 0.469 -0.160
H2+ Hydrogen cation 0.310 0.469 -0.160
He Helium atom 0.058 0.208 -0.151
N(CH3)3 Trimethylamine 7.004 7.076 -0.072
PF5 Phosphorus pentafluoride 3.583 3.650 -0.067
PF5 Phosphorus pentafluoride 3.584 3.650 -0.066
CH3COCH3 Acetone 6.210 6.270 -0.060
C3H2N2 Malononitrile 5.820 5.790 0.031
C6H5NO2 Nitrobenzene 12.309 12.259 0.050
CO Carbon monoxide 2.016 1.953 0.063
C3F6 hexafluoropropene 5.987 5.838 0.149
C5H8 Spiropentane 8.221 8.049 0.172
C5H12 Butane, 2-methyl- 8.997 8.770 0.228
C6F6 hexafluorobenzene 10.070 9.580 0.490
B3N3H6 borazine 8.590 8.000 0.589
C60 Buckminsterfullerene 79.683 79.000 0.683
Be Beryllium atom 6.386 5.600 0.786
N2 Nitrogen diatomic 2.568 1.710 0.858
C12H10 biphenyl 20.691 19.640 1.051
C24H12 Coronene 43.963 42.499 1.463
C10H8 Azulene 18.749 15.520 3.229
MgO magnesium oxide 7.897 1.750 6.147
CaO Calcium monoxide 12.744 2.841 9.903