|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 31.430 | 39.999 | -8.569 |
| Li | Lithium atom | 21.025 | 24.330 | -3.305 |
| Na | Sodium atom | 20.928 | 24.110 | -3.181 |
| CCl4 | Carbon tetrachloride | 7.764 | 10.002 | -2.238 |
| CFCl3 | Trichloromonofluoromethane | 6.176 | 7.931 | -1.754 |
| CF2Cl2 | difluorodichloromethane | 4.631 | 6.370 | -1.740 |
| CH3Br | methyl bromide | 3.901 | 5.610 | -1.709 |
| CF3Cl | Methane, chlorotrifluoro- | 3.188 | 4.740 | -1.552 |
| CH3SCH3 | Dimethyl sulfide | 6.082 | 7.550 | -1.469 |
| Cl | Chlorine atom | 0.722 | 2.180 | -1.458 |
| C6H5F | Fluorobenzene | 8.762 | 10.200 | -1.438 |
| C5H5N | Pyridine | 8.063 | 9.493 | -1.430 |
| CH3Cl | Methyl chloride | 3.141 | 4.416 | -1.275 |
| H2S | Hydrogen sulfide | 2.364 | 3.631 | -1.266 |
| CH2F2 | Methane, difluoro- | 1.952 | 3.200 | -1.248 |
| HCl | Hydrogen chloride | 1.343 | 2.515 | -1.172 |
| Ar | Argon atom | 0.522 | 1.664 | -1.142 |
| C2H2 | Acetylene | 2.458 | 3.487 | -1.029 |
| NO2 | Nitrogen dioxide | 1.955 | 2.910 | -0.955 |
| CF4 | Carbon tetrafluoride | 1.922 | 2.824 | -0.902 |
| C2H4 | Ethylene | 3.299 | 4.188 | -0.889 |
| CH3OCH3 | Dimethyl ether | 4.287 | 5.160 | -0.873 |
| N2O | Nitrous oxide | 2.128 | 2.998 | -0.870 |
| CH3CH2OH | Ethanol | 4.268 | 5.112 | -0.844 |
| C3H6 | Cyclopropane | 4.815 | 5.640 | -0.825 |
| HCOOH | Formic acid | 2.555 | 3.319 | -0.765 |
| B | Boron atom | 2.285 | 3.030 | -0.745 |
| C6H14 | Hexane | 10.711 | 11.447 | -0.737 |
| H2CO | Formaldehyde | 2.053 | 2.770 | -0.717 |
| CH2CCH2 | allene | 4.974 | 5.690 | -0.716 |
| NH3 | Ammonia | 1.418 | 2.103 | -0.684 |
| C | Carbon atom | 1.076 | 1.760 | -0.684 |
| CH3NH2 | methyl amine | 3.102 | 3.754 | -0.652 |
| CO2 | Carbon dioxide | 1.867 | 2.507 | -0.640 |
| H2O | Water | 0.877 | 1.501 | -0.624 |
| C5H12 | Pentane | 8.958 | 9.579 | -0.621 |
| CH3COCH3 | Acetone | 5.482 | 6.096 | -0.615 |
| O2 | Oxygen diatomic | 0.972 | 1.562 | -0.590 |
| NO | Nitric oxide | 1.108 | 1.698 | -0.590 |
| H | Hydrogen atom | 0.088 | 0.667 | -0.579 |
| CH3OH | Methyl alcohol | 2.514 | 3.081 | -0.567 |
| CH3F | Methyl fluoride | 1.983 | 2.540 | -0.557 |
| CH3NHCH3 | Dimethylamine | 4.892 | 5.447 | -0.555 |
| CH3CH2CH2CH3 | Butane | 7.164 | 7.688 | -0.524 |
| N | Nitrogen atom | 0.579 | 1.100 | -0.521 |
| O | Oxygen atom | 0.286 | 0.802 | -0.516 |
| CH3CH2CH2CH3 | Butane | 7.224 | 7.688 | -0.464 |
| C2H6 | Ethane | 3.766 | 4.226 | -0.460 |
| CO | Carbon monoxide | 1.505 | 1.953 | -0.448 |
| CH3CHO | Acetaldehyde | 3.836 | 4.278 | -0.442 |
| N2 | Nitrogen diatomic | 1.279 | 1.710 | -0.431 |
| C3H8 | Propane | 5.498 | 5.921 | -0.423 |
| F | Fluorine atom | 0.151 | 0.557 | -0.406 |
| CH4 | Methane | 2.043 | 2.448 | -0.405 |
| N(CH3)3 | Trimethylamine | 6.712 | 7.076 | -0.364 |
| SO2 | Sulfur dioxide | 2.864 | 3.219 | -0.355 |
| HD | Deuterium hydride | 0.449 | 0.791 | -0.342 |
| H2 | Hydrogen diatomic | 0.449 | 0.787 | -0.339 |
| D2 | Deuterium diatomic | 0.449 | 0.783 | -0.334 |
| He | Helium atom | 0.095 | 0.208 | -0.113 |
| Be | Beryllium atom | 6.177 | 5.600 | 0.577 |