National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities for B3LYP/Def2TZVPP

species name calculated experimental difference
C4H8O2 Butanoic acid 8.323    
K Potassium atom 32.517 43.400 -10.883
NaLi lithium sodium 29.902 39.999 -10.097
NaLi lithium sodium 29.909 39.999 -10.091
ClF3 Chlorine trifluoride 3.437 7.483 -4.046
SiH3Cl chlorosilane 5.641 9.113 -3.473
ClF3 Chlorine trifluoride 4.012 7.483 -3.472
SiH3Cl chlorosilane 5.643 9.113 -3.470
CH3CHClCH2CH3 Butane, 2-chloro- 9.324 12.499 -3.175
CH2ClCH2CH3 Propane, 1-chloro- 7.447 10.000 -2.553
CH2ClCH2CH3 Propane, 1-chloro- 7.528 10.000 -2.472
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.375 11.301 -1.926
C6H5Br bromobenzene 12.842 14.700 -1.858
PCl3 Phosphorus trichloride 8.860 10.634 -1.773
TiCl4 Titanium tetrachloride 13.268 15.001 -1.733
AsCl3 Arsenous trichloride 9.742 11.370 -1.628
BeH2 beryllium dihydride 2.759 4.340 -1.581
PBr3 Phosphorus tribromide 12.816 14.380 -1.564
CS2 Carbon disulfide 7.243 8.749 -1.506
CS2 Carbon disulfide 7.244 8.749 -1.505
C5H12O 1-Pentanol 10.113 11.581 -1.467
CH2CHCHCH2 1,3-Butadiene 7.437 8.881 -1.443
BCl3 Borane, trichloro- 7.281 8.700 -1.419
BCl3 Borane, trichloro- 7.281 8.700 -1.419
CSe2 Carbon diselenide 9.878 11.269 -1.392
HI Hydrogen iodide 4.104 5.453 -1.350
HI Hydrogen iodide 4.104 5.453 -1.349
Cl2CS Thiophosgene 8.260 9.573 -1.313
GeCl4 Germanium Tetrachloride 11.193 12.490 -1.298
HCCCl Chloroacetylene 4.823 6.070 -1.247
CH2Cl2 Methylene chloride 5.423 6.659 -1.236
CH2Cl2 Methylene chloride 5.424 6.659 -1.236
Cl2 Chlorine diatomic 3.387 4.610 -1.223
CH2ClCHCl2 1,1,2-trichloroethane 9.079 10.260 -1.182
CHBr3 bromoform 10.665 11.840 -1.175
SiCl4 Silane, tetrachloro- 10.112 11.269 -1.157
CCl3CHO trichloroacetaldehyde 9.375 10.500 -1.125
(CH3)3CC(CH3)3 tetramethylbutane 14.513 15.610 -1.097
(CH3)3CC(CH3)3 tetramethylbutane 14.515 15.610 -1.095
P Phosphorus atom 2.580 3.630 -1.050
C2H3Br vinyl bromide 6.540 7.590 -1.050
CHFCl2 fluorodichloromethane 5.567 6.611 -1.044
PF3 Phosphorus trifluoride 3.374 4.414 -1.041
As4 Arsenic tetramer 16.256 17.293 -1.037
As4 Arsenic tetramer 16.257 17.293 -1.036
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.391 8.401 -1.010
CH3I methyl iodide 6.327 7.325 -0.998
CH2Br2 dibromomethane 7.683 8.680 -0.997
CH2Br2 dibromomethane 7.684 8.680 -0.996
CH3I methyl iodide 6.328 7.325 -0.996
CCl2O Phosgene 5.794 6.790 -0.996
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.893 17.886 -0.993
CCl4 Carbon tetrachloride 9.015 10.002 -0.988
CCl4 Carbon tetrachloride 9.019 10.002 -0.984
CH3CCl3 Ethane, 1,1,1-trichloro- 9.138 10.120 -0.982
C16H10 Pyrene 28.752 29.720 -0.968
C2H3Cl Ethene, chloro- 5.443 6.410 -0.967
C2H6O2S Dimethyl sulfone 7.435 8.401 -0.965
H2Se Hydrogen selenide 3.815 4.770 -0.955
CH2CHCHCH2 1,3-Butadiene 7.937 8.881 -0.944
Xe Xenon atom 3.068 4.005 -0.938
CFCl3 Trichloromonofluoromethane 7.321 8.249 -0.928
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.102 8.030 -0.928
CH3CH2Cl Ethyl chloride 5.663 6.590 -0.927
CHCl3 Chloroform 7.207 8.129 -0.922
CHCl3 Chloroform 7.208 8.129 -0.922
Br2 Bromine diatomic 5.513 6.431 -0.918
CH3CHBrCH3 i-propyl bromide 8.683 9.600 -0.917
Br2 Bromine diatomic 5.514 6.431 -0.917
C2H4S Thiirane 5.994 6.910 -0.916
HBr hydrogen bromide 2.738 3.616 -0.877
N2O4 Dinitrogen tetroxide 5.621 6.495 -0.874
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.627 6.499 -0.873
N2O4 Dinitrogen tetroxide 5.622 6.495 -0.873
BrCN Cyanogen bromide 4.954 5.824 -0.869
BrCN Cyanogen bromide 4.955 5.824 -0.869
H2S Hydrogen sulfide 2.764 3.631 -0.867
H2S Hydrogen sulfide 2.764 3.631 -0.866
CH3SCH3 Dimethyl sulfide 6.720 7.550 -0.830
CH3SCH3 Dimethyl sulfide 6.721 7.550 -0.829
P4 Phosphorus tetramer 12.771 13.589 -0.817
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.347 8.150 -0.804
CH3Br methyl bromide 4.815 5.610 -0.795
CH3Br methyl bromide 4.817 5.610 -0.793
CH3CHCl2 Ethane, 1,1-dichloro- 7.374 8.161 -0.787
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.216 8.000 -0.785
O3 Ozone 2.297 3.079 -0.783
C5H12 Propane, 2,2-dimethyl- 9.479 10.240 -0.760
C5H11Cl Pentane, 1-chloro- 11.243 12.000 -0.757
CH3CH2SH ethanethiol 6.633 7.380 -0.746
HCl Hydrogen chloride 1.770 2.515 -0.745
HCl Hydrogen chloride 1.770 2.515 -0.745
CF2Cl2 difluorodichloromethane 5.640 6.370 -0.731
CF2Cl2 difluorodichloromethane 5.640 6.370 -0.730
CHClCCl2 Trichloroethylene 9.046 9.751 -0.705
OCS Carbonyl sulfide 4.388 5.090 -0.702
OCS Carbonyl sulfide 4.389 5.090 -0.702
C6H12 Cyclohexane 10.302 11.000 -0.698
CH3CH2SH ethanethiol 6.684 7.380 -0.696
AsH3 Arsine 4.776 5.468 -0.692
SO2 Sulfur dioxide 3.195 3.882 -0.688
SO2 Sulfur dioxide 3.195 3.882 -0.688
CH3Cl Methyl chloride 3.742 4.416 -0.674
CH3Cl Methyl chloride 3.742 4.416 -0.674
CH3CH2CH2CN Butanenitrile 7.730 8.400 -0.670
C2H8N2 Ethylenediamine 6.543 7.200 -0.657
CH2ClCH2OH 2-Chloroethanol 6.226 6.880 -0.654
CH2FCl fluorochloromethane 3.856 4.509 -0.653
CF3Cl Methane, chlorotrifluoro- 3.998 4.650 -0.652
CF3Cl Methane, chlorotrifluoro- 3.999 4.650 -0.652
CH2CCl2 Ethene, 1,1-dichloro- 7.185 7.830 -0.646
SeF6 Selenium hexafluoride 4.699 5.320 -0.621
CH3CH(NH2)CH3 2-Propanamine 7.158 7.769 -0.611
SO3 Sulfur trioxide 3.697 4.297 -0.601
SO3 Sulfur trioxide 3.697 4.297 -0.601
C3H8O2 Methane, dimethoxy- 7.102 7.700 -0.598
CH3SOCH3 Dimethyl sulfoxide 7.372 7.969 -0.597
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.405 8.000 -0.595
CF3Br Bromotrifluoromethane 5.056 5.650 -0.595
C6H12 Cyclohexane 10.406 11.000 -0.593
CF3Br Bromotrifluoromethane 5.058 5.650 -0.592
C6H10O cyclohexanone 10.478 11.061 -0.583
C6H15N triethylamine 12.797 13.380 -0.582
CH2CO Ketene 3.818 4.400 -0.582
CH2CO Ketene 3.819 4.400 -0.581
C6H5OCH3 Anisole 12.522 13.100 -0.577
Si2H6 disilane 8.839 9.410 -0.571
C5H5N Pyridine 8.924 9.493 -0.569
NH2CH2CH2CH3 1-Propanamine 7.131 7.700 -0.569
C6H5CHO benzaldehyde 12.231 12.800 -0.569
SF6 Sulfur Hexafluoride 3.922 4.490 -0.568
SF6 Sulfur Hexafluoride 3.922 4.490 -0.568
C6H5CHO benzaldehyde 12.233 12.800 -0.567
N2H4 Hydrazine 2.898 3.460 -0.563
BBr3 Boron tribromide 10.789 11.351 -0.562
CH3CCH propyne 4.991 5.550 -0.559
CH3CCH propyne 4.991 5.550 -0.559
C5H8O Cyclopentanone 8.696 9.250 -0.554
F2SO Thionyl Fluoride 3.375 3.927 -0.552
NO2 Nitrogen dioxide 2.359 2.910 -0.552
NO2 Nitrogen dioxide 2.359 2.910 -0.552
CH2CHCHO Acrolein 5.829 6.379 -0.550
C14H10 Anthracene 26.153 26.700 -0.547
CHCCH2CH3 1-Butyne 6.874 7.410 -0.536
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.349 9.879 -0.531
C3H4N2 1H-Pyrazole 6.701 7.230 -0.529
C4H4O Furan 6.714 7.230 -0.516
C4H4O Furan 6.715 7.230 -0.515
CH3CH2NH2 Ethylamine 5.356 5.870 -0.514
C2H2 Acetylene 2.979 3.487 -0.508
C2H2 Acetylene 2.980 3.487 -0.507
C2H5Br Ethyl bromide 6.776 7.280 -0.504
C5H10 Cyclopentane 8.666 9.170 -0.504
C2H5Br Ethyl bromide 6.777 7.280 -0.503
CH3CH2COOH Propanoic Acid 6.470 6.960 -0.490
C6H5F Fluorobenzene 9.711 10.200 -0.489
C2H6O2 1,2-Ethanediol 5.222 5.710 -0.488
C4H5N Pyrrole 7.452 7.940 -0.488
CHF2Cl difluorochloromethane 3.955 4.440 -0.485
C2N2 Cyanogen 4.537 5.015 -0.478
N2O Nitrous oxide 2.521 2.998 -0.477
N2O Nitrous oxide 2.521 2.998 -0.477
NF3 Nitrogen trifluoride 2.340 2.810 -0.469
NF3 Nitrogen trifluoride 2.340 2.810 -0.469
CH3COCH2CH3 2-Butanone 7.726 8.190 -0.465
CH3COCH2CH3 2-Butanone 7.726 8.190 -0.464
GeF4 Germanium tetrafluoride 3.588 4.050 -0.462
GeF4 Germanium tetrafluoride 3.593 4.050 -0.457
CH3SH Methanethiol 4.733 5.186 -0.453
CH3SH Methanethiol 4.734 5.186 -0.453
C5H10O 3-Pentanone 9.486 9.930 -0.444
C6H5OH phenol 10.469 10.909 -0.440
CH3COOH Acetic acid 4.713 5.149 -0.437
CH3NO2 Methane, nitro- 4.365 4.800 -0.434
C4H10O Methyl propyl ether 8.426 8.860 -0.434
C2H4 Ethylene 3.755 4.188 -0.433
C2H4 Ethylene 3.755 4.188 -0.433
C5H10 2-Pentene, (E)- 9.409 9.839 -0.431
C2H4O Ethylene oxide 4.000 4.431 -0.430
C2H4O Ethylene oxide 4.002 4.431 -0.428
C3H7NO dimethylformamide 7.381 7.809 -0.428
C3H7NO dimethylformamide 7.382 7.809 -0.428
C9H20 Nonane 16.943 17.370 -0.428
C4H4N2O2 Uracil 9.663 10.090 -0.427
C5H11N Piperidine 9.892 10.320 -0.427
CH3C6H4CH3 paraxylene 13.834 14.260 -0.426
CH2F2 Methane, difluoro- 2.342 2.761 -0.419
CH2F2 Methane, difluoro- 2.342 2.761 -0.418
CH3CH2OH Ethanol 4.695 5.112 -0.417
CH3CH2OH Ethanol 4.696 5.112 -0.416
NH3 Ammonia 1.690 2.103 -0.412
NH3 Ammonia 1.690 2.103 -0.412
CHONH2 formamide 3.667 4.080 -0.412
CHONH2 formamide 3.668 4.080 -0.412
CF3CH2F 1,1,1,2-tetrafluoroethane 4.138 4.549 -0.412
SiH4 Silane 4.368 4.777 -0.409
SiH4 Silane 4.369 4.777 -0.408
C4H6O2 2,3-Butanedione 7.795 8.201 -0.406
C4H6O2 2,3-Butanedione 7.795 8.201 -0.405
C4H6O2 2,3-Butanedione 7.796 8.201 -0.405
CHOCH2CH2CH3 Butanal 7.777 8.180 -0.403
CF3CHF2 pentafluoroethane 4.220 4.623 -0.403
H2O Water 1.100 1.501 -0.402
H2O Water 1.100 1.501 -0.402
CH3OCH3 Dimethyl ether 4.760 5.160 -0.400
O2 Oxygen diatomic 1.162 1.562 -0.400
O2 Oxygen diatomic 1.163 1.562 -0.399
CH3OCH3 Dimethyl ether 4.761 5.160 -0.399
H2CO Formaldehyde 2.378 2.770 -0.391
H2CO Formaldehyde 2.378 2.770 -0.391
C3H6 Cyclopropane 5.249 5.640 -0.391
C3H6 Cyclopropane 5.250 5.640 -0.390
C3H8O2 Methane, dimethoxy- 7.311 7.700 -0.389
C6H12 hex-1-ene 11.262 11.650 -0.388
CH2CHCHO Acrolein 5.991 6.379 -0.388
CH2CHCHO Acrolein 5.992 6.379 -0.388
CHF3 Methane, trifluoro- 2.414 2.801 -0.387
CHF3 Methane, trifluoro- 2.414 2.801 -0.386
C5H10O 2-Pentanone 9.545 9.930 -0.385
C5H10O 2-Pentanone 9.546 9.930 -0.384
CH3CH2CHO Propanal 5.972 6.350 -0.378
CH3CH2CH2Br n-propyl bromide 8.692 9.070 -0.378
C3H4N2 1H-Imidazole 6.714 7.090 -0.376
C6H4O2 parabenzoquinone 10.855 11.229 -0.374
CH3CH2CH2CH3 Butane 7.646 8.020 -0.374
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.676 8.049 -0.373
CH3CCCH3 2-Butyne 7.109 7.480 -0.372
CH2CHCH2CH2CH3 1-pentene 9.286 9.650 -0.364
CF4 Carbon tetrafluoride 2.460 2.824 -0.364
HCN Hydrogen cyanide 2.231 2.593 -0.362
HCN Hydrogen cyanide 2.231 2.593 -0.362
C5H12O Propane, 1-ethoxy- 10.321 10.680 -0.359
C3F8 perfluoropropane 6.166 6.525 -0.359
C2H5CN ethyl cyanide 5.882 6.240 -0.358
C2H5CN ethyl cyanide 5.883 6.240 -0.357
C5H11N Piperidine 9.964 10.320 -0.355
C2F6 hexafluoroethane 4.312 4.668 -0.355
CHOCHCHCH3 2-Butenal 8.145 8.500 -0.355
C4H4O2 2-Oxetanone, 4-methylene- 7.655 8.000 -0.346
C5H12 Pentane 9.535 9.879 -0.344
CH3OH Methyl alcohol 2.866 3.210 -0.343
CH3OH Methyl alcohol 2.868 3.210 -0.342
HCOOH Formic acid 2.982 3.319 -0.338
HCOOH Formic acid 2.982 3.319 -0.337
B2H6 Diborane 4.784 5.115 -0.332
C3H8O3 1,2,3-Propanetriol 7.529 7.860 -0.331
B2H6 Diborane 4.785 5.115 -0.331
C10H8 naphthalene 17.073 17.400 -0.326
O2 Oxygen diatomic 1.236 1.562 -0.326
O2 Oxygen diatomic 1.236 1.562 -0.326
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.556 7.880 -0.325
SiF4 Silicon tetrafluoride 3.010 3.319 -0.310
CH3OCHO methyl formate 4.741 5.050 -0.309
CH2CHCH3 Propene 5.682 5.990 -0.308
NO Nitric oxide 1.391 1.698 -0.307
CH2CHCH3 Propene 5.683 5.990 -0.307
C4H10O 2-Butanol, (.+/-.)- 8.264 8.570 -0.306
CH3CF3 Ethane, 1,1,1-trifluoro- 4.096 4.400 -0.304
CH3CH2CH2CH3 Butane 7.717 8.020 -0.302
CH3CH(CH3)CH3 Isobutane 7.708 8.009 -0.301
CH3COCH3 Acetone 5.974 6.270 -0.295
CH3COCH3 Acetone 5.975 6.270 -0.295
CH3COCH3 Acetone 5.975 6.270 -0.295
C6H10 1-Hexyne 10.608 10.900 -0.293
CH3CONH2 Acetamide 5.377 5.670 -0.292
PH3 Phosphine 3.948 4.237 -0.288
PH3 Phosphine 3.949 4.237 -0.288
C4H10O 1-Butanol 8.283 8.570 -0.286
HCOOC2H5 Ethyl formate 6.596 6.880 -0.284
HCOOH Formic acid 3.035 3.319 -0.284
BF3 Borane, trifluoro- 2.136 2.420 -0.284
C10H22 Decane 18.816 19.100 -0.283
C4H10O 1-Butanol 8.288 8.570 -0.281
CH3COOCH3 methyl acetate 6.530 6.811 -0.280
CH2CHCH2CH3 1-Butene 7.551 7.830 -0.279
C6H6 Benzene 9.683 9.959 -0.277
CO2 Carbon dioxide 2.231 2.507 -0.276
CO2 Carbon dioxide 2.231 2.507 -0.276
C6H6 Benzene 9.683 9.959 -0.276
C4H8O2 1,4-Dioxane 8.156 8.430 -0.274
CH3NH2 methyl amine 3.480 3.754 -0.273
CH3NH2 methyl amine 3.480 3.754 -0.273
F2 Fluorine diatomic 0.892 1.160 -0.268
F2 Fluorine diatomic 0.892 1.160 -0.268
C3H7ONO Propyl nitrite 8.234 8.500 -0.266
PF5 Phosphorus pentafluoride 3.388 3.650 -0.262
PF5 Phosphorus pentafluoride 3.390 3.650 -0.260
C6H14 Hexane 11.369 11.630 -0.260
CH2CHCH2CH2CH3 1-pentene 9.404 9.650 -0.245
C6H5CHCH2 Styrene 14.166 14.409 -0.244
CH3F Methyl fluoride 2.297 2.540 -0.243
CH3F Methyl fluoride 2.297 2.540 -0.242
C6H5NH2 aniline 11.344 11.581 -0.237
C10H16 adamantane 15.696 15.930 -0.234
C4H10O Ethoxy ethane 8.502 8.730 -0.228
C4H10O Ethoxy ethane 8.502 8.730 -0.227
C3H5Cl 1-Propene, 3-chloro- 7.174 7.400 -0.226
HF Hydrogen fluoride 0.574 0.800 -0.226
HF Hydrogen fluoride 0.574 0.800 -0.226
C4H8O2 Ethyl acetate 8.395 8.620 -0.225
CH3CHCHCH3 2-Butene, (E)- 7.668 7.880 -0.212
C4H4S Thiophene 8.800 9.010 -0.210
C3H7OH 1-Propanol 6.463 6.670 -0.207
C6H5Cl chlorobenzene 11.656 11.861 -0.205
CH3CN Acetonitrile 4.084 4.280 -0.196
CH3CN Acetonitrile 4.084 4.280 -0.196
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
D2 Deuterium diatomic 0.597 0.783 -0.187
C3H7OC3H7 di-n-propyl ether 12.034 12.219 -0.185
C2H6 Ethane 4.054 4.226 -0.172
C3H7ONO Propyl nitrite 8.328 8.500 -0.171
CO Carbon monoxide 1.782 1.953 -0.171
CH3CHOHCH3 Isopropyl alcohol 6.501 6.670 -0.169
N2 Nitrogen diatomic 1.542 1.710 -0.168
N2 Nitrogen diatomic 1.542 1.710 -0.168
C3H6O3 1,3,5-Trioxane 6.854 7.020 -0.165
C8H18 Octane 15.075 15.239 -0.164
C7H16 heptane 13.216 13.371 -0.154
C5H9N Propanenitrile, 2,2-dimethyl- 9.436 9.591 -0.154
C4H5N (E)-2-Butenenitrile 8.048 8.201 -0.152
FCN Cyanogen fluoride 2.408 2.550 -0.142
CH4 Methane 2.309 2.448 -0.139
CH4 Methane 2.309 2.448 -0.139
C6H5CH3 toluene 11.722 11.861 -0.138
C2H6 Ethane 4.102 4.226 -0.124
C2H6 Ethane 4.102 4.226 -0.124
C2H5F fluoroethane 4.086 4.164 -0.078
C4H2 Diacetylene 6.737 6.811 -0.073
C3H7OC3H7 di-n-propyl ether 12.149 12.219 -0.071
CH2CCH2 allene 5.622 5.690 -0.068
CH2CCH2 allene 5.622 5.690 -0.068
CH3NHCH3 Dimethylamine 5.381 5.447 -0.066
H2+ Hydrogen cation 0.408 0.469 -0.062
CH3CHO Acetaldehyde 4.235 4.278 -0.044
CH3CHO Acetaldehyde 4.235 4.278 -0.043
C3H8 Propane 5.909 5.921 -0.012
C3H8 Propane 5.910 5.921 -0.012
C6H4Cl2 1,3-dichlorobenzene 13.724 13.729 -0.005
C6H5NO2 Nitrobenzene 12.274 12.259 0.015
C14H10 Phenanthrene 24.815 24.779 0.036
C3F6 hexafluoropropene 5.910 5.838 0.072
C2H5SC2H5 Diethyl sulfide 10.649 10.549 0.100
CH3COCH3 Acetone 6.381 6.270 0.111
C3H2N2 Malononitrile 5.924 5.790 0.135
CO Carbon monoxide 2.093 1.953 0.140
N(CH3)3 Trimethylamine 7.295 7.076 0.219
GeH4 Germane 5.018 4.770 0.248
GeH4 Germane 5.020 4.770 0.250
C6H5CN phenyl cyanide 12.265 11.981 0.284
C5H8 Spiropentane 8.471 8.049 0.422
C6F6 hexafluorobenzene 10.134 9.580 0.554
N2 Nitrogen diatomic 2.375 1.710 0.665
C5H12 Butane, 2-methyl- 9.460 8.770 0.691
B3N3H6 borazine 8.895 8.000 0.894
C12H10 biphenyl 20.640 19.640 1.000
C24H12 Coronene 44.135 42.499 1.635
C10H8 Azulene 18.634 15.520 3.114
C10H8 Azulene 18.636 15.520 3.116
CaO Calcium monoxide 7.111 2.841 4.271
CaO Calcium monoxide 7.117 2.841 4.277
MgO magnesium oxide 7.484 1.750 5.733