| species | name | calculated | experimental | difference | 
| C4H8O2 | Butanoic acid | 8.080 |  |  | 
| 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 | 
| 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- | 6.784 | 8.700 | -1.916 | 
| 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 | 
| 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 | 
| (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 | 
| 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 | 
| 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 | 3.706 | 4.777 | -1.071 | 
| H2S | Hydrogen sulfide | 2.582 | 3.631 | -1.048 | 
| 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 | 
| 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 | -0.970 | 
| 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 | 
| 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 | 
| 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 | 5.507 | 6.370 | -0.863 | 
| 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 | 
| 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 | 
| 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 | 
| C6H12 | hex-1-ene | 10.907 | 11.650 | -0.743 | 
| 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 | 
| CHOCH2CH2CH3 | Butanal | 7.457 | 8.180 | -0.723 | 
| C5H11N | Piperidine | 9.609 | 10.320 | -0.711 | 
| CH3CH2OH | Ethanol | 4.406 | 5.112 | -0.707 | 
| CH3CH(CH3)CH3 | Isobutane | 7.305 | 8.009 | -0.704 | 
| CH3SH | Methanethiol | 4.483 | 5.186 | -0.704 | 
| 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- | 3.967 | 4.650 | -0.683 | 
| C2H2 | Acetylene | 2.804 | 3.487 | -0.683 | 
| CF3Br | Bromotrifluoromethane | 4.979 | 5.650 | -0.671 | 
| CH2CO | Ketene | 3.734 | 4.400 | -0.665 | 
| 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 | 
| CH2CHCHO | Acrolein | 5.746 | 6.379 | -0.633 | 
| N2H4 | Hydrazine | 2.827 | 3.460 | -0.633 | 
| O3 | Ozone | 2.448 | 3.079 | -0.631 | 
| 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 | 
| C6H5CHO | benzaldehyde | 12.196 | 12.800 | -0.605 | 
| 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 | 
| 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 | 
| C4H8O2 | Ethyl acetate | 8.042 | 8.620 | -0.578 | 
| C2H4 | Ethylene | 3.612 | 4.188 | -0.576 | 
| 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 | 
| 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 | 
| H2CO | Formaldehyde | 2.247 | 2.770 | -0.523 | 
| C6H5F | Fluorobenzene | 9.682 | 10.200 | -0.518 | 
| C4H4O | Furan | 6.712 | 7.230 | -0.518 | 
| 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 | 
| 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 | 
| H2O | Water | 1.013 | 1.501 | -0.489 | 
| 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 | 
| 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 | 
| 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 | 
| SO2 | Sulfur dioxide | 3.430 | 3.882 | -0.452 | 
| CH3CHOHCH3 | Isopropyl alcohol | 6.223 | 6.670 | -0.447 | 
| CH3NO2 | Methane, nitro- | 4.359 | 4.800 | -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 | 
| C3H8 | Propane | 5.499 | 5.921 | -0.423 | 
| 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 | 
| 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 | 
| C4H5N | Pyrrole | 7.537 | 7.940 | -0.403 | 
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 4.160 | 4.549 | -0.389 | 
| CH3CN | Acetonitrile | 3.895 | 4.280 | -0.384 | 
| SO3 | Sulfur trioxide | 3.922 | 4.297 | -0.375 | 
| 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 | -0.367 | 
| 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 | 
| C3H4N2 | 1H-Imidazole | 6.734 | 7.090 | -0.356 | 
| 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 | 
| O2 | Oxygen diatomic | 1.219 | 1.562 | -0.342 | 
| NF3 | Nitrogen trifluoride | 2.479 | 2.810 | -0.330 | 
| CO2 | Carbon dioxide | 2.183 | 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 | 
| CH2CCH2 | allene | 5.407 | 5.690 | -0.283 | 
| O2 | Oxygen diatomic | 1.287 | 1.562 | -0.275 | 
| 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 | 
| 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 | 
| N(CH3)3 | Trimethylamine | 7.004 | 7.076 | -0.072 | 
| 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 | 
| 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 |