|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 32.647 | 39.999 | -7.352 |
| Li | Lithium atom | 18.454 | 24.330 | -5.876 |
| CCl4 | Carbon tetrachloride | 7.351 | 10.002 | -2.651 |
| C6H5F | Fluorobenzene | 8.176 | 10.200 | -2.024 |
| C5H5N | Pyridine | 7.496 | 9.493 | -1.997 |
| CFCl3 | Trichloromonofluoromethane | 5.978 | 7.931 | -1.953 |
| CH3SCH3 | Dimethyl sulfide | 5.661 | 7.550 | -1.889 |
| CF2Cl2 | difluorodichloromethane | 4.581 | 6.370 | -1.789 |
| S | Sulfur atom | 1.200 | 2.900 | -1.700 |
| CH3Br | methyl bromide | 3.950 | 5.610 | -1.660 |
| C6H14 | Hexane | 9.879 | 11.447 | -1.568 |
| CF3Cl | Methane, chlorotrifluoro- | 3.231 | 4.740 | -1.509 |
| H2S | Hydrogen sulfide | 2.187 | 3.631 | -1.443 |
| CH3Cl | Methyl chloride | 2.998 | 4.416 | -1.418 |
| Cl | Chlorine atom | 0.833 | 2.180 | -1.347 |
| C5H12 | Pentane | 8.249 | 9.579 | -1.329 |
| C2H2 | Acetylene | 2.184 | 3.487 | -1.302 |
| HCl | Hydrogen chloride | 1.272 | 2.515 | -1.243 |
| CH2F2 | Methane, difluoro- | 1.962 | 3.200 | -1.238 |
| C3H6 | Cyclopropane | 4.438 | 5.640 | -1.202 |
| C2H4 | Ethylene | 2.990 | 4.188 | -1.198 |
| CH3OCH3 | Dimethyl ether | 3.990 | 5.160 | -1.170 |
| CH3CH2OH | Ethanol | 3.959 | 5.112 | -1.153 |
| CH2CCH2 | allene | 4.548 | 5.690 | -1.142 |
| CH3CH2CH2CH3 | Butane | 6.564 | 7.688 | -1.124 |
| B | Boron atom | 1.933 | 3.030 | -1.097 |
| Ar | Argon atom | 0.608 | 1.664 | -1.057 |
| CH3CH2CH2CH3 | Butane | 6.639 | 7.688 | -1.049 |
| CH3COCH3 | Acetone | 5.072 | 6.096 | -1.024 |
| NO2 | Nitrogen dioxide | 1.970 | 2.910 | -0.940 |
| N(CH3)3 | Trimethylamine | 6.141 | 7.076 | -0.934 |
| CH3NHCH3 | Dimethylamine | 4.514 | 5.447 | -0.933 |
| HCOOH | Formic acid | 2.417 | 3.319 | -0.903 |
| CH3NH2 | methyl amine | 2.866 | 3.754 | -0.887 |
| N2O | Nitrous oxide | 2.118 | 2.998 | -0.879 |
| C3H8 | Propane | 5.043 | 5.921 | -0.878 |
| NH3 | Ammonia | 1.256 | 2.103 | -0.847 |
| CF4 | Carbon tetrafluoride | 1.998 | 2.824 | -0.827 |
| H2CO | Formaldehyde | 1.957 | 2.770 | -0.812 |
| C | Carbon atom | 0.959 | 1.760 | -0.801 |
| C2H6 | Ethane | 3.464 | 4.226 | -0.763 |
| CH3CHO | Acetaldehyde | 3.555 | 4.278 | -0.723 |
| H2O | Water | 0.781 | 1.501 | -0.720 |
| CH3OH | Methyl alcohol | 2.360 | 3.081 | -0.720 |
| CO2 | Carbon dioxide | 1.842 | 2.507 | -0.665 |
| H | Hydrogen atom | 0.039 | 0.667 | -0.628 |
| CH3F | Methyl fluoride | 1.931 | 2.540 | -0.609 |
| NO | Nitric oxide | 1.122 | 1.698 | -0.576 |
| CH4 | Methane | 1.879 | 2.448 | -0.569 |
| CO | Carbon monoxide | 1.409 | 1.953 | -0.545 |
| O2 | Oxygen diatomic | 1.027 | 1.562 | -0.535 |
| N | Nitrogen atom | 0.581 | 1.100 | -0.519 |
| O | Oxygen atom | 0.350 | 0.802 | -0.452 |
| N2 | Nitrogen diatomic | 1.265 | 1.710 | -0.446 |
| Be | Beryllium atom | 5.157 | 5.600 | -0.443 |
| HD | Deuterium hydride | 0.373 | 0.791 | -0.417 |
| H2 | Hydrogen diatomic | 0.373 | 0.787 | -0.414 |
| D2 | Deuterium diatomic | 0.373 | 0.783 | -0.410 |
| SO2 | Sulfur dioxide | 2.841 | 3.219 | -0.377 |
| F | Fluorine atom | 0.248 | 0.557 | -0.309 |
| He | Helium atom | 0.057 | 0.208 | -0.151 |