|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 33.236 | 39.999 | -6.763 |
| Li | Lithium atom | 20.390 | 24.330 | -3.940 |
| CCl4 | Carbon tetrachloride | 7.585 | 10.002 | -2.417 |
| CFCl3 | Trichloromonofluoromethane | 6.049 | 7.931 | -1.882 |
| CF2Cl2 | difluorodichloromethane | 4.545 | 6.370 | -1.825 |
| CH3Br | methyl bromide | 3.806 | 5.610 | -1.804 |
| CH3SCH3 | Dimethyl sulfide | 5.899 | 7.550 | -1.651 |
| CF3Cl | Methane, chlorotrifluoro- | 3.140 | 4.740 | -1.600 |
| C6H5F | Fluorobenzene | 8.610 | 10.200 | -1.590 |
| C5H5N | Pyridine | 7.923 | 9.493 | -1.570 |
| Cl | Chlorine atom | 0.724 | 2.180 | -1.456 |
| H2S | Hydrogen sulfide | 2.226 | 3.631 | -1.405 |
| CH3Cl | Methyl chloride | 3.050 | 4.416 | -1.366 |
| CH2F2 | Methane, difluoro- | 1.899 | 3.200 | -1.301 |
| HCl | Hydrogen chloride | 1.272 | 2.515 | -1.243 |
| Ar | Argon atom | 0.524 | 1.664 | -1.140 |
| C2H2 | Acetylene | 2.409 | 3.487 | -1.078 |
| CH3OCH3 | Dimethyl ether | 4.145 | 5.160 | -1.015 |
| C6H14 | Hexane | 10.458 | 11.447 | -0.989 |
| CH3CH2OH | Ethanol | 4.137 | 5.112 | -0.975 |
| C2H4 | Ethylene | 3.214 | 4.188 | -0.974 |
| NO2 | Nitrogen dioxide | 1.940 | 2.910 | -0.971 |
| CF4 | Carbon tetrafluoride | 1.900 | 2.824 | -0.924 |
| C3H6 | Cyclopropane | 4.716 | 5.640 | -0.924 |
| N2O | Nitrous oxide | 2.117 | 2.998 | -0.881 |
| HCOOH | Formic acid | 2.480 | 3.319 | -0.839 |
| C5H12 | Pentane | 8.743 | 9.579 | -0.836 |
| CH2CCH2 | allene | 4.872 | 5.690 | -0.818 |
| B | Boron atom | 2.229 | 3.030 | -0.801 |
| NH3 | Ammonia | 1.321 | 2.103 | -0.782 |
| H2CO | Formaldehyde | 1.999 | 2.770 | -0.771 |
| CH3NH2 | methyl amine | 2.984 | 3.754 | -0.770 |
| CH3COCH3 | Acetone | 5.363 | 6.096 | -0.733 |
| CH3CH2CH2CH3 | Butane | 6.958 | 7.688 | -0.730 |
| H2O | Water | 0.786 | 1.501 | -0.715 |
| CH3NHCH3 | Dimethylamine | 4.737 | 5.447 | -0.711 |
| C | Carbon atom | 1.060 | 1.760 | -0.700 |
| CH3OH | Methyl alcohol | 2.412 | 3.081 | -0.669 |
| CO2 | Carbon dioxide | 1.854 | 2.507 | -0.653 |
| CH3CH2CH2CH3 | Butane | 7.048 | 7.688 | -0.640 |
| CH3F | Methyl fluoride | 1.916 | 2.540 | -0.624 |
| O2 | Oxygen diatomic | 0.964 | 1.562 | -0.598 |
| NO | Nitric oxide | 1.102 | 1.698 | -0.596 |
| C2H6 | Ethane | 3.659 | 4.226 | -0.567 |
| C3H8 | Propane | 5.359 | 5.921 | -0.563 |
| N(CH3)3 | Trimethylamine | 6.518 | 7.076 | -0.558 |
| CH3CHO | Acetaldehyde | 3.746 | 4.278 | -0.532 |
| N | Nitrogen atom | 0.577 | 1.100 | -0.523 |
| O | Oxygen atom | 0.285 | 0.802 | -0.517 |
| CH4 | Methane | 1.965 | 2.448 | -0.483 |
| CO | Carbon monoxide | 1.498 | 1.953 | -0.455 |
| N2 | Nitrogen diatomic | 1.276 | 1.710 | -0.434 |
| F | Fluorine atom | 0.151 | 0.557 | -0.406 |
| SO2 | Sulfur dioxide | 2.830 | 3.219 | -0.389 |
| HD | Deuterium hydride | 0.447 | 0.791 | -0.343 |
| D2 | Deuterium diatomic | 0.447 | 0.783 | -0.336 |
| Be | Beryllium atom | 5.997 | 5.600 | 0.397 |