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|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| Li | Lithium atom | 20.918 | 24.330 | -3.412 |
| Na | Sodium atom | 21.100 | 24.110 | -3.009 |
| CH2F2 | Methane, difluoro- | 2.829 | 3.200 | -0.371 |
| Ar | Argon atom | 1.522 | 1.664 | -0.142 |
| Cl | Chlorine atom | 2.041 | 2.180 | -0.139 |
| O | Oxygen atom | 0.708 | 0.802 | -0.094 |
| F | Fluorine atom | 0.468 | 0.557 | -0.089 |
| NO2 | Nitrogen dioxide | 2.840 | 2.910 | -0.070 |
| Ne | Neon atom | 0.318 | 0.381 | -0.063 |
| CH3Br | methyl bromide | 5.564 | 5.610 | -0.046 |
| N2O | Nitrous oxide | 2.975 | 2.998 | -0.023 |
| O2 | Oxygen diatomic | 1.542 | 1.562 | -0.020 |
| N | Nitrogen atom | 1.086 | 1.100 | -0.014 |
| HCl | Hydrogen chloride | 2.513 | 2.515 | -0.001 |
| H2O | Water | 1.513 | 1.501 | 0.012 |
| H2CO | Formaldehyde | 2.800 | 2.770 | 0.030 |
| NO | Nitric oxide | 1.731 | 1.698 | 0.032 |
| H | Hydrogen atom | 0.708 | 0.667 | 0.042 |
| H2S | Hydrogen sulfide | 3.676 | 3.631 | 0.045 |
| HD | Deuterium hydride | 0.838 | 0.791 | 0.047 |
| H2 | Hydrogen diatomic | 0.838 | 0.787 | 0.050 |
| D2 | Deuterium diatomic | 0.838 | 0.783 | 0.055 |
| CO | Carbon monoxide | 2.011 | 1.953 | 0.058 |
| C | Carbon atom | 1.820 | 1.760 | 0.060 |
| C2H2 | Acetylene | 3.576 | 3.487 | 0.089 |
| CH3Cl | Methyl chloride | 4.517 | 4.416 | 0.101 |
| C3H6 | Cyclopropane | 5.747 | 5.640 | 0.107 |
| N2 | Nitrogen diatomic | 1.824 | 1.710 | 0.114 |
| CO2 | Carbon dioxide | 2.623 | 2.507 | 0.116 |
| C2H4 | Ethylene | 4.315 | 4.188 | 0.127 |
| CH3F | Methyl fluoride | 2.693 | 2.540 | 0.153 |
| NH3 | Ammonia | 2.259 | 2.103 | 0.156 |
| CH4 | Methane | 2.648 | 2.448 | 0.200 |
| CF3Cl | Methane, chlorotrifluoro- | 4.951 | 4.740 | 0.211 |
| CF4 | Carbon tetrafluoride | 3.064 | 2.824 | 0.240 |
| CH3CH2OH | Ethanol | 5.366 | 5.112 | 0.253 |
| CH3SCH3 | Dimethyl sulfide | 7.803 | 7.550 | 0.253 |
| HCOOH | Formic acid | 3.589 | 3.319 | 0.269 |
| B | Boron atom | 3.306 | 3.030 | 0.276 |
| CH3OCH3 | Dimethyl ether | 5.455 | 5.160 | 0.295 |
| CH3OH | Methyl alcohol | 3.395 | 3.081 | 0.314 |
| C2H6 | Ethane | 4.542 | 4.226 | 0.315 |
| CH3NH2 | methyl amine | 4.131 | 3.754 | 0.377 |
| C5H5N | Pyridine | 9.965 | 9.493 | 0.472 |
| CF2Cl2 | difluorodichloromethane | 6.935 | 6.370 | 0.565 |
| C3H8 | Propane | 6.494 | 5.921 | 0.572 |
| C6H5F | Fluorobenzene | 10.819 | 10.200 | 0.619 |
| CH3CHO | Acetaldehyde | 4.902 | 4.278 | 0.624 |
| CH2CCH2 | allene | 6.372 | 5.690 | 0.682 |
| CH3COCH3 | Acetone | 6.790 | 6.096 | 0.694 |
| Be | Beryllium atom | 6.322 | 5.600 | 0.722 |
| CH3NHCH3 | Dimethylamine | 6.196 | 5.447 | 0.749 |
| CH3CH2CH2CH3 | Butane | 8.457 | 7.688 | 0.769 |
| C5H12 | Pentane | 10.434 | 9.579 | 0.855 |
| SO2 | Sulfur dioxide | 4.115 | 3.219 | 0.897 |
| CCl4 | Carbon tetrachloride | 10.958 | 10.002 | 0.956 |
| C6H14 | Hexane | 12.435 | 11.447 | 0.987 |
| CFCl3 | Trichloromonofluoromethane | 8.949 | 7.931 | 1.018 |
| N(CH3)3 | Trimethylamine | 8.374 | 7.076 | 1.298 |