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|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 32.996 | 39.999 | -7.004 |
| Li | Lithium atom | 21.364 | 24.330 | -2.966 |
| CCl4 | Carbon tetrachloride | 7.998 | 10.002 | -2.004 |
| CH3Br | methyl bromide | 3.940 | 5.610 | -1.670 |
| CF2Cl2 | difluorodichloromethane | 4.794 | 6.370 | -1.577 |
| CFCl3 | Trichloromonofluoromethane | 6.372 | 7.931 | -1.559 |
| Cl | Chlorine atom | 0.727 | 2.180 | -1.453 |
| CF3Cl | Methane, chlorotrifluoro- | 3.324 | 4.740 | -1.417 |
| CH3SCH3 | Dimethyl sulfide | 6.210 | 7.550 | -1.340 |
| H2S | Hydrogen sulfide | 2.393 | 3.631 | -1.238 |
| CH3Cl | Methyl chloride | 3.182 | 4.416 | -1.234 |
| C5H5N | Pyridine | 8.281 | 9.493 | -1.213 |
| C6H5F | Fluorobenzene | 9.015 | 10.200 | -1.185 |
| HCl | Hydrogen chloride | 1.353 | 2.515 | -1.162 |
| CH2F2 | Methane, difluoro- | 2.048 | 3.200 | -1.152 |
| Ar | Argon atom | 0.524 | 1.664 | -1.140 |
| C2H2 | Acetylene | 2.501 | 3.487 | -0.986 |
| NO2 | Nitrogen dioxide | 1.979 | 2.910 | -0.931 |
| C2H4 | Ethylene | 3.357 | 4.188 | -0.831 |
| N2O | Nitrous oxide | 2.175 | 2.998 | -0.822 |
| CF4 | Carbon tetrafluoride | 2.031 | 2.824 | -0.793 |
| B | Boron atom | 2.292 | 3.030 | -0.738 |
| C3H6 | Cyclopropane | 4.933 | 5.640 | -0.707 |
| CH3OCH3 | Dimethyl ether | 4.472 | 5.160 | -0.688 |
| Na | Sodium atom | 23.426 | 24.110 | -0.683 |
| CH3CH2OH | Ethanol | 4.431 | 5.112 | -0.682 |
| C | Carbon atom | 1.095 | 1.760 | -0.665 |
| NH3 | Ammonia | 1.468 | 2.103 | -0.635 |
| HCOOH | Formic acid | 2.687 | 3.319 | -0.633 |
| H2CO | Formaldehyde | 2.137 | 2.770 | -0.633 |
| CH2CCH2 | allene | 5.064 | 5.690 | -0.626 |
| H2O | Water | 0.908 | 1.501 | -0.593 |
| O2 | Oxygen diatomic | 0.972 | 1.562 | -0.590 |
| H | Hydrogen atom | 0.088 | 0.667 | -0.578 |
| CO2 | Carbon dioxide | 1.931 | 2.507 | -0.576 |
| NO | Nitric oxide | 1.125 | 1.698 | -0.573 |
| CH3NH2 | methyl amine | 3.208 | 3.754 | -0.545 |
| O | Oxygen atom | 0.291 | 0.802 | -0.511 |
| N | Nitrogen atom | 0.597 | 1.100 | -0.503 |
| CH3F | Methyl fluoride | 2.057 | 2.540 | -0.483 |
| CH3OH | Methyl alcohol | 2.608 | 3.081 | -0.473 |
| CO | Carbon monoxide | 1.542 | 1.953 | -0.411 |
| N2 | Nitrogen diatomic | 1.303 | 1.710 | -0.407 |
| F | Fluorine atom | 0.152 | 0.557 | -0.405 |
| CH3COCH3 | Acetone | 5.715 | 6.096 | -0.381 |
| CH3NHCH3 | Dimethylamine | 5.088 | 5.447 | -0.359 |
| C2H6 | Ethane | 3.868 | 4.226 | -0.358 |
| C6H14 | Hexane | 11.091 | 11.447 | -0.357 |
| CH4 | Methane | 2.093 | 2.448 | -0.355 |
| HD | Deuterium hydride | 0.459 | 0.791 | -0.332 |
| H2 | Hydrogen diatomic | 0.459 | 0.787 | -0.328 |
| D2 | Deuterium diatomic | 0.459 | 0.783 | -0.324 |
| C5H12 | Pentane | 9.265 | 9.579 | -0.314 |
| CH3CH2CH2CH3 | Butane | 7.395 | 7.688 | -0.293 |
| CH3CHO | Acetaldehyde | 4.010 | 4.278 | -0.269 |
| SO2 | Sulfur dioxide | 2.959 | 3.219 | -0.260 |
| C3H8 | Propane | 5.669 | 5.921 | -0.253 |
| CH3CH2CH2CH3 | Butane | 7.461 | 7.688 | -0.227 |
| He | Helium atom | 0.097 | 0.208 | -0.112 |
| N(CH3)3 | Trimethylamine | 7.002 | 7.076 | -0.073 |
| Be | Beryllium atom | 6.165 | 5.600 | 0.565 |