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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B97D3/TZVP

species name calculated experimental difference
C4H8O2 Butanoic acid 8.323    
Li Lithium atom 6.560 24.330 -17.770
NaLi lithium sodium 28.179 39.999 -11.820
NaLi lithium sodium 28.197 39.999 -11.803
N2 Nitrogen diatomic -7.079 1.710 -8.789
Ca Calcium atom 14.225 22.800 -8.575
Mg Magnesium atom 3.580 10.600 -7.020
SiH3Cl chlorosilane 5.163 9.113 -3.950
SiH3Cl chlorosilane 5.168 9.113 -3.946
ClF3 Chlorine trifluoride 3.593 7.483 -3.890
ClF3 Chlorine trifluoride 4.090 7.483 -3.394
CH3CHClCH2CH3 Butane, 2-chloro- 9.166 12.499 -3.333
Al Aluminum atom 5.235 8.340 -3.105
CH2ClCH2CH3 Propane, 1-chloro- 7.214 10.000 -2.786
CH2ClCH2CH3 Propane, 1-chloro- 7.288 10.000 -2.712
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.187 17.886 -2.699
PBr3 Phosphorus tribromide 11.829 14.380 -2.551
TiCl4 Titanium tetrachloride 12.519 15.001 -2.482
PCl3 Phosphorus trichloride 8.223 10.634 -2.411
Si Silicon atom 2.970 5.380 -2.410
Zn Zinc atom 3.360 5.750 -2.390
GeCl4 Germanium Tetrachloride 10.156 12.490 -2.335
CSe2 Carbon diselenide 8.948 11.269 -2.322
C6H5Br bromobenzene 12.537 14.700 -2.163
CHBr3 bromoform 9.706 11.840 -2.134
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.169 11.301 -2.132
SiCl4 Silane, tetrachloro- 9.157 11.269 -2.113
CS2 Carbon disulfide 6.673 8.749 -2.076
CS2 Carbon disulfide 6.673 8.749 -2.076
BCl3 Borane, trichloro- 6.647 8.700 -2.053
BCl3 Borane, trichloro- 6.650 8.700 -2.050
Br2 Bromine diatomic 4.456 6.431 -1.976
Br2 Bromine diatomic 4.456 6.431 -1.975
Cl2 Chlorine diatomic 2.738 4.610 -1.872
CH2Br2 dibromomethane 6.839 8.680 -1.841
CH2Br2 dibromomethane 6.843 8.680 -1.837
BeH2 beryllium dihydride 2.504 4.340 -1.836
Cl2CS Thiophosgene 7.741 9.573 -1.832
CH2Cl2 Methylene chloride 4.897 6.659 -1.763
CH2Cl2 Methylene chloride 4.897 6.659 -1.762
P Phosphorus atom 1.891 3.630 -1.739
HCCCl Chloroacetylene 4.370 6.070 -1.700
S Sulfur atom 1.203 2.900 -1.697
CH2ClCHCl2 1,1,2-trichloroethane 8.578 10.260 -1.682
CCl4 Carbon tetrachloride 8.325 10.002 -1.677
CCl4 Carbon tetrachloride 8.332 10.002 -1.670
H2Se Hydrogen selenide 3.125 4.770 -1.645
As4 Arsenic tetramer 15.727 17.293 -1.567
As4 Arsenic tetramer 15.737 17.293 -1.556
HBr hydrogen bromide 2.065 3.616 -1.551
CHCl3 Chloroform 6.596 8.129 -1.533
CHCl3 Chloroform 6.597 8.129 -1.533
C2H3Br vinyl bromide 6.094 7.590 -1.496
C5H12O 1-Pentanol 10.091 11.581 -1.490
CH2CHCHCH2 1,3-Butadiene 7.392 8.881 -1.489
CHFCl2 fluorodichloromethane 5.126 6.611 -1.484
CFCl3 Trichloromonofluoromethane 6.777 8.249 -1.472
CH3CCl3 Ethane, 1,1,1-trichloro- 8.692 10.120 -1.427
CCl3CHO trichloroacetaldehyde 9.085 10.500 -1.415
CH3Br methyl bromide 4.208 5.610 -1.402
CH3Br methyl bromide 4.211 5.610 -1.399
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.641 8.030 -1.390
CCl2O Phosgene 5.422 6.790 -1.368
BBr3 Boron tribromide 9.997 11.351 -1.353
Cl Chlorine atom 0.829 2.180 -1.351
BrCN Cyanogen bromide 4.540 5.824 -1.284
BrCN Cyanogen bromide 4.540 5.824 -1.284
CHClCCl2 Trichloroethylene 8.472 9.751 -1.279
H2S Hydrogen sulfide 2.352 3.631 -1.278
H2S Hydrogen sulfide 2.353 3.631 -1.277
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.883 8.150 -1.268
C2H3Cl Ethene, chloro- 5.145 6.410 -1.266
P4 Phosphorus tetramer 12.348 13.589 -1.241
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.769 8.000 -1.231
CH3CHBrCH3 i-propyl bromide 8.382 9.600 -1.218
CH3CH2Cl Ethyl chloride 5.382 6.590 -1.208
CH3CHCl2 Ethane, 1,1-dichloro- 6.991 8.161 -1.169
HCl Hydrogen chloride 1.359 2.515 -1.156
HCl Hydrogen chloride 1.359 2.515 -1.155
CH3SCH3 Dimethyl sulfide 6.400 7.550 -1.150
CH3SCH3 Dimethyl sulfide 6.402 7.550 -1.148
CF2Cl2 difluorodichloromethane 5.231 6.370 -1.139
CF2Cl2 difluorodichloromethane 5.233 6.370 -1.137
C2H4S Thiirane 5.780 6.910 -1.130
AsH3 Arsine 4.355 5.468 -1.113
AsH3 Arsine 4.357 5.468 -1.111
PF3 Phosphorus trifluoride 3.340 4.414 -1.075
CH2CCl2 Ethene, 1,1-dichloro- 6.765 7.830 -1.065
CH3Cl Methyl chloride 3.351 4.416 -1.065
CH3Cl Methyl chloride 3.351 4.416 -1.065
OCS Carbonyl sulfide 4.042 5.090 -1.048
OCS Carbonyl sulfide 4.042 5.090 -1.048
Ar Argon atom 0.642 1.664 -1.022
CH3CH2SH ethanethiol 6.371 7.380 -1.009
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.000 8.000 -1.001
CH2CHCHCH2 1,3-Butadiene 7.881 8.881 -1.000
CF3Br Bromotrifluoromethane 4.655 5.650 -0.995
CF3Br Bromotrifluoromethane 4.660 5.650 -0.991
(CH3)3CC(CH3)3 tetramethylbutane 14.626 15.610 -0.984
(CH3)3CC(CH3)3 tetramethylbutane 14.640 15.610 -0.970
CH2FCl fluorochloromethane 3.544 4.509 -0.965
C2H5Br Ethyl bromide 6.338 7.280 -0.942
C2H5Br Ethyl bromide 6.340 7.280 -0.941
C5H11Cl Pentane, 1-chloro- 11.065 12.000 -0.935
CH3CH2SH ethanethiol 6.448 7.380 -0.931
CF3Cl Methane, chlorotrifluoro- 3.741 4.650 -0.909
CF3Cl Methane, chlorotrifluoro- 3.741 4.650 -0.909
O3 Ozone 2.207 3.079 -0.872
CH3SH Methanethiol 4.377 5.186 -0.809
CH3SH Methanethiol 4.378 5.186 -0.809
CH3CCH propyne 4.785 5.550 -0.765
CH3CCH propyne 4.785 5.550 -0.765
C2H2 Acetylene 2.724 3.487 -0.762
C2H2 Acetylene 2.725 3.487 -0.762
Si2H6 disilane 8.653 9.410 -0.757
CH3CH2CH2Br n-propyl bromide 8.318 9.070 -0.752
CHF2Cl difluorochloromethane 3.690 4.440 -0.749
CH2CO Ketene 3.668 4.400 -0.732
CH2CO Ketene 3.668 4.400 -0.731
C5H12 Propane, 2,2-dimethyl- 9.510 10.240 -0.730
CH3CH2CH2CN Butanenitrile 7.673 8.400 -0.727
C2H6O2S Dimethyl sulfone 7.684 8.401 -0.716
N2H4 Hydrazine 2.754 3.460 -0.707
C2H8N2 Ethylenediamine 6.504 7.200 -0.697
C3H8O2 Methane, dimethoxy- 7.006 7.700 -0.694
SiH4 Silane 4.086 4.777 -0.691
CHCCH2CH3 1-Butyne 6.722 7.410 -0.688
SO2 Sulfur dioxide 3.197 3.882 -0.685
SiH4 Silane 4.093 4.777 -0.685
SO2 Sulfur dioxide 3.198 3.882 -0.685
C6H12 Cyclohexane 10.320 11.000 -0.680
N2O4 Dinitrogen tetroxide 5.844 6.495 -0.651
N2O4 Dinitrogen tetroxide 5.845 6.495 -0.650
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.237 9.879 -0.642
NO2 Nitrogen dioxide 2.274 2.910 -0.636
NO2 Nitrogen dioxide 2.274 2.910 -0.636
C5H5N Pyridine 8.858 9.493 -0.635
CH3CH(NH2)CH3 2-Propanamine 7.145 7.769 -0.624
C2N2 Cyanogen 4.392 5.015 -0.623
PH3 Phosphine 3.629 4.237 -0.608
C16H10 Pyrene 29.112 29.720 -0.608
PH3 Phosphine 3.631 4.237 -0.605
C6H5OCH3 Anisole 12.496 13.100 -0.604
NH2CH2CH2CH3 1-Propanamine 7.097 7.700 -0.602
CH2CHCHO Acrolein 5.785 6.379 -0.595
C2H6O2 1,2-Ethanediol 5.122 5.710 -0.588
H Hydrogen atom 0.079 0.667 -0.588
CH3SOCH3 Dimethyl sulfoxide 7.382 7.969 -0.588
C4H4O Furan 6.650 7.230 -0.580
C4H4O Furan 6.650 7.230 -0.580
C3H4N2 1H-Pyrazole 6.657 7.230 -0.573
N2O Nitrous oxide 2.426 2.998 -0.572
N2O Nitrous oxide 2.426 2.998 -0.572
CH3CH2NH2 Ethylamine 5.302 5.870 -0.568
C6H5F Fluorobenzene 9.635 10.200 -0.565
C2H4 Ethylene 3.623 4.188 -0.565
C2H4 Ethylene 3.625 4.188 -0.563
NH3 Ammonia 1.541 2.103 -0.562
NH3 Ammonia 1.541 2.103 -0.562
C4H5N Pyrrole 7.384 7.940 -0.556
C Carbon atom 1.226 1.760 -0.534
H2O Water 0.977 1.501 -0.524
H2O Water 0.977 1.501 -0.524
C6H12 Cyclohexane 10.478 11.000 -0.522
CH3CH2COOH Propanoic Acid 6.440 6.960 -0.520
CH2F2 Methane, difluoro- 2.241 2.761 -0.519
CH2F2 Methane, difluoro- 2.242 2.761 -0.519
CH3CCCH3 2-Butyne 6.968 7.480 -0.512
C6H5CHO benzaldehyde 12.289 12.800 -0.512
C6H5CHO benzaldehyde 12.289 12.800 -0.511
GeF4 Germanium tetrafluoride 3.541 4.050 -0.509
HCN Hydrogen cyanide 2.085 2.593 -0.508
HCN Hydrogen cyanide 2.085 2.593 -0.508
SeF6 Selenium hexafluoride 4.813 5.320 -0.507
CH3OCH3 Dimethyl ether 4.657 5.160 -0.503
CH3OCH3 Dimethyl ether 4.658 5.160 -0.501
C5H8O Cyclopentanone 8.749 9.250 -0.500
O2 Oxygen diatomic 1.062 1.562 -0.500
GeF4 Germanium tetrafluoride 3.550 4.050 -0.500
O2 Oxygen diatomic 1.062 1.562 -0.500
CF3CH2F 1,1,1,2-tetrafluoroethane 4.054 4.549 -0.495
CH3CH2OH Ethanol 4.618 5.112 -0.494
CH3CH2OH Ethanol 4.620 5.112 -0.493
B Boron atom 2.540 3.030 -0.490
C3H8O2 Methane, dimethoxy- 7.211 7.700 -0.489
CF3CHF2 pentafluoroethane 4.135 4.623 -0.488
C4H10O Methyl propyl ether 8.375 8.860 -0.485
C3H5Cl 1-Propene, 3-chloro- 6.916 7.400 -0.485
C6H5OH phenol 10.426 10.909 -0.484
CH3COOH Acetic acid 4.670 5.149 -0.479
C2H4O Ethylene oxide 3.951 4.431 -0.479
C6H10O cyclohexanone 10.582 11.061 -0.479
CHF3 Methane, trifluoro- 2.323 2.801 -0.478
CHF3 Methane, trifluoro- 2.323 2.801 -0.478
C2H4O Ethylene oxide 3.954 4.431 -0.477
F2SO Thionyl Fluoride 3.451 3.927 -0.476
H2CO Formaldehyde 2.294 2.770 -0.476
H2CO Formaldehyde 2.294 2.770 -0.476
C5H10 Cyclopentane 8.697 9.170 -0.473
CF4 Carbon tetrafluoride 2.354 2.824 -0.470
NF3 Nitrogen trifluoride 2.343 2.810 -0.467
NF3 Nitrogen trifluoride 2.343 2.810 -0.466
CH3OH Methyl alcohol 2.749 3.210 -0.461
CH3NO2 Methane, nitro- 4.339 4.800 -0.460
CH3OH Methyl alcohol 2.750 3.210 -0.460
CH3COCH2CH3 2-Butanone 7.733 8.190 -0.457
CH3COCH2CH3 2-Butanone 7.734 8.190 -0.456
SO3 Sulfur trioxide 3.848 4.297 -0.450
SO3 Sulfur trioxide 3.848 4.297 -0.449
C2F6 hexafluoroethane 4.224 4.668 -0.444
CHONH2 formamide 3.636 4.080 -0.444
CHONH2 formamide 3.636 4.080 -0.444
C2H5CN ethyl cyanide 5.802 6.240 -0.438
C2H5CN ethyl cyanide 5.802 6.240 -0.438
SiF4 Silicon tetrafluoride 2.882 3.319 -0.437
C5H10 2-Pentene, (E)- 9.404 9.839 -0.436
O Oxygen atom 0.367 0.802 -0.435
SF6 Sulfur Hexafluoride 4.057 4.490 -0.433
CH2CHCHO Acrolein 5.948 6.379 -0.431
C3F8 perfluoropropane 6.094 6.525 -0.431
CH2CHCHO Acrolein 5.949 6.379 -0.430
C3H7NO dimethylformamide 7.379 7.809 -0.430
SF6 Sulfur Hexafluoride 4.060 4.490 -0.430
C3H7NO dimethylformamide 7.380 7.809 -0.429
C5H10O 3-Pentanone 9.502 9.930 -0.428
BF3 Borane, trifluoro- 1.995 2.420 -0.425
CH3C6H4CH3 paraxylene 13.839 14.260 -0.421
N Nitrogen atom 0.681 1.100 -0.419
C6H5Cl chlorobenzene 11.443 11.861 -0.418
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.639 8.049 -0.410
CH3CH2CH2CH3 Butane 7.610 8.020 -0.410
O2 Oxygen diatomic 1.152 1.562 -0.410
O2 Oxygen diatomic 1.153 1.562 -0.409
C3H6 Cyclopropane 5.232 5.640 -0.408
C3H6 Cyclopropane 5.233 5.640 -0.407
C3H4N2 1H-Imidazole 6.686 7.090 -0.404
B2H6 Diborane 4.711 5.115 -0.404
B2H6 Diborane 4.712 5.115 -0.404
CH2CHCH2CH2CH3 1-pentene 9.250 9.650 -0.400
NO Nitric oxide 1.303 1.698 -0.395
CH3NH2 methyl amine 3.359 3.754 -0.395
CH3NH2 methyl amine 3.359 3.754 -0.394
C6H12 hex-1-ene 11.257 11.650 -0.393
C6H10 1-Hexyne 10.508 10.900 -0.393
HCOOH Formic acid 2.929 3.319 -0.390
HCOOH Formic acid 2.929 3.319 -0.390
CHOCH2CH2CH3 Butanal 7.791 8.180 -0.389
CH2CHCH3 Propene 5.604 5.990 -0.386
CH2CHCH3 Propene 5.604 5.990 -0.385
CH3CH2CHO Propanal 5.966 6.350 -0.383
C4H6O2 2,3-Butanedione 7.818 8.201 -0.382
CH3CF3 Ethane, 1,1,1-trifluoro- 4.017 4.400 -0.382
C4H6O2 2,3-Butanedione 7.818 8.201 -0.382
C4H6O2 2,3-Butanedione 7.819 8.201 -0.381
CO2 Carbon dioxide 2.127 2.507 -0.380
CO2 Carbon dioxide 2.127 2.507 -0.380
C3H8O3 1,2,3-Propanetriol 7.482 7.860 -0.378
C4H4N2O2 Uracil 9.718 10.090 -0.371
C5H12O Propane, 1-ethoxy- 10.312 10.680 -0.368
C4H8O Furan, tetrahydro- 7.514 7.880 -0.366
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.517 7.880 -0.364
C6H6 Benzene 9.596 9.959 -0.364
C4H2 Diacetylene 6.448 6.811 -0.362
C6H6 Benzene 9.597 9.959 -0.362
CH3F Methyl fluoride 2.180 2.540 -0.360
CH3F Methyl fluoride 2.180 2.540 -0.360
CH3OCHO methyl formate 4.690 5.050 -0.360
C5H12 Pentane 9.521 9.879 -0.359
C5H10O 2-Pentanone 9.572 9.930 -0.358
C5H10O 2-Pentanone 9.572 9.930 -0.358
F2 Fluorine diatomic 0.803 1.160 -0.357
F2 Fluorine diatomic 0.804 1.160 -0.357
C5H11N Piperidine 9.965 10.320 -0.355
HD Deuterium hydride 0.441 0.791 -0.350
H2 Hydrogen diatomic 0.441 0.787 -0.347
C4H4S Thiophene 8.666 9.010 -0.344
D2 Deuterium diatomic 0.441 0.783 -0.342
F Fluorine atom 0.220 0.557 -0.337
C4H4O2 2-Oxetanone, 4-methylene- 7.665 8.000 -0.335
CH3CH2CH2CH3 Butane 7.687 8.020 -0.333
CH2CHCH2CH3 1-Butene 7.499 7.830 -0.331
C6H4Cl2 1,3-dichlorobenzene 13.404 13.729 -0.326
C4H10O 1-Butanol 8.246 8.570 -0.323
HCOOH Formic acid 2.996 3.319 -0.323
C4H10O 1-Butanol 8.248 8.570 -0.321
CH3COOCH3 methyl acetate 6.491 6.811 -0.319
CHOCHCHCH3 2-Butenal 8.181 8.500 -0.318
C2H6 Ethane 3.909 4.226 -0.317
HF Hydrogen fluoride 0.485 0.800 -0.315
HF Hydrogen fluoride 0.486 0.800 -0.315
CH3CONH2 Acetamide 5.356 5.670 -0.314
CH3CH(CH3)CH3 Isobutane 7.697 8.009 -0.312
C6H4O2 parabenzoquinone 10.918 11.229 -0.311
C4H10O 2-Butanol, (.+/-.)- 8.259 8.570 -0.310
CH3CN Acetonitrile 3.974 4.280 -0.306
CH3CN Acetonitrile 3.974 4.280 -0.305
HCOOC2H5 Ethyl formate 6.578 6.880 -0.302
CH3COCH3 Acetone 5.973 6.270 -0.297
CH3COCH3 Acetone 5.974 6.270 -0.296
CH3COCH3 Acetone 5.975 6.270 -0.295
CH4 Methane 2.173 2.448 -0.275
CH4 Methane 2.173 2.448 -0.275
C5H11N Piperidine 10.045 10.320 -0.275
CH2CHCH2CH2CH3 1-pentene 9.377 9.650 -0.272
C10H8 naphthalene 17.128 17.400 -0.271
C3H7OH 1-Propanol 6.408 6.670 -0.262
FCN Cyanogen fluoride 2.291 2.550 -0.259
PF5 Phosphorus pentafluoride 3.391 3.650 -0.259
PF5 Phosphorus pentafluoride 3.391 3.650 -0.258
C6H14 Hexane 11.373 11.630 -0.256
C4H10O Ethoxy ethane 8.474 8.730 -0.256
C4H10O Ethoxy ethane 8.476 8.730 -0.253
C3H7OH 1-Propanol 6.418 6.670 -0.252
Ne Neon atom 0.131 0.381 -0.250
C14H10 Anthracene 26.452 26.700 -0.248
C6H5NH2 aniline 11.334 11.581 -0.247
N2 Nitrogen diatomic 1.465 1.710 -0.245
N2 Nitrogen diatomic 1.465 1.710 -0.245
CH2CCH2 allene 5.445 5.690 -0.245
CH3CHCHCH3 2-Butene, (E)- 7.636 7.880 -0.244
CH2CCH2 allene 5.447 5.690 -0.243
CO Carbon monoxide 1.716 1.953 -0.237
C2H6 Ethane 4.001 4.226 -0.225
C2H6 Ethane 4.001 4.226 -0.225
C4H8O2 1,4-Dioxane 8.205 8.430 -0.225
C4H8O2 Ethyl acetate 8.396 8.620 -0.224
C6H5CHCH2 Styrene 14.203 14.409 -0.207
CH3CHOHCH3 Isopropyl alcohol 6.484 6.670 -0.185
C6H5CH3 toluene 11.683 11.861 -0.178
C3H7OC3H7 di-n-propyl ether 12.047 12.219 -0.173
C4H5N (E)-2-Butenenitrile 8.046 8.201 -0.155
C2H5F fluoroethane 4.010 4.164 -0.154
CH3NHCH3 Dimethylamine 5.300 5.447 -0.147
C3H6O3 1,3,5-Trioxane 6.873 7.020 -0.147
H2+ Hydrogen cation 0.327 0.469 -0.143
C7H16 heptane 13.228 13.371 -0.143
He Helium atom 0.067 0.208 -0.142
C5H9N Propanenitrile, 2,2-dimethyl- 9.451 9.591 -0.139
C8H18 Octane 15.104 15.239 -0.136
C3H7ONO Propyl nitrite 8.377 8.500 -0.123
C2H5SC2H5 Diethyl sulfide 10.468 10.549 -0.082
C3H8 Propane 5.851 5.921 -0.071
CH3CHO Acetaldehyde 4.209 4.278 -0.069
CH3CHO Acetaldehyde 4.209 4.278 -0.069
C3H8 Propane 5.853 5.921 -0.068
C3H7OC3H7 di-n-propyl ether 12.152 12.219 -0.067
GeH4 Germane 4.715 4.770 -0.055
GeH4 Germane 4.717 4.770 -0.053
C10H16 adamantane 15.894 15.930 -0.035
C3H7ONO Propyl nitrite 8.479 8.500 -0.021
CO Carbon monoxide 1.964 1.953 0.011
C3F6 hexafluoropropene 5.859 5.838 0.021
C3H2N2 Malononitrile 5.816 5.790 0.026
C6H5NO2 Nitrobenzene 12.317 12.259 0.057
CH3COCH3 Acetone 6.456 6.270 0.186
N(CH3)3 Trimethylamine 7.264 7.076 0.188
C14H10 Phenanthrene 25.077 24.779 0.298
C6H5CN phenyl cyanide 12.288 11.981 0.307
C5H8 Spiropentane 8.522 8.049 0.473
C6F6 hexafluorobenzene 10.120 9.580 0.540
C5H12 Butane, 2-methyl- 9.465 8.770 0.696
B3N3H6 borazine 8.947 8.000 0.946
C12H10 biphenyl 20.833 19.640 1.193
Be Beryllium atom 7.328 5.600 1.728
C60 Buckminsterfullerene 81.213 79.000 2.213
Na Sodium atom 26.564 24.110 2.454
C24H12 Coronene 45.019 42.499 2.519
C10H8 Azulene 18.642 15.520 3.122
C10H8 Azulene 18.643 15.520 3.123
MgO magnesium oxide 5.103 1.750 3.353
CaO Calcium monoxide 11.253 2.841 8.412
CaO Calcium monoxide 11.270 2.841 8.429
K Potassium atom 55.210 43.400 11.810