|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 31.589 | 39.999 | -8.410 |
| Li | Lithium atom | 21.317 | 24.330 | -3.013 |
| Na | Sodium atom | 21.520 | 24.110 | -2.590 |
| CCl4 | Carbon tetrachloride | 7.449 | 10.002 | -2.554 |
| CFCl3 | Trichloromonofluoromethane | 5.947 | 7.931 | -1.984 |
| CF2Cl2 | difluorodichloromethane | 4.479 | 6.370 | -1.892 |
| CH3Br | methyl bromide | 3.793 | 5.610 | -1.817 |
| CH3SCH3 | Dimethyl sulfide | 5.894 | 7.550 | -1.656 |
| CF3Cl | Methane, chlorotrifluoro- | 3.091 | 4.740 | -1.650 |
| C6H5F | Fluorobenzene | 8.610 | 10.200 | -1.590 |
| C5H5N | Pyridine | 7.913 | 9.493 | -1.580 |
| H2S | Hydrogen sulfide | 2.242 | 3.631 | -1.388 |
| CH3Cl | Methyl chloride | 3.081 | 4.416 | -1.334 |
| CH2F2 | Methane, difluoro- | 1.913 | 3.200 | -1.287 |
| HCl | Hydrogen chloride | 1.296 | 2.515 | -1.218 |
| C2H2 | Acetylene | 2.391 | 3.487 | -1.096 |
| Ar | Argon atom | 0.585 | 1.664 | -1.079 |
| NO2 | Nitrogen dioxide | 1.864 | 2.910 | -1.047 |
| C2H4 | Ethylene | 3.210 | 4.188 | -0.978 |
| CF4 | Carbon tetrafluoride | 1.850 | 2.824 | -0.975 |
| C6H14 | Hexane | 10.477 | 11.447 | -0.971 |
| N2O | Nitrous oxide | 2.037 | 2.998 | -0.961 |
| CH3CH2OH | Ethanol | 4.157 | 5.112 | -0.956 |
| C3H6 | Cyclopropane | 4.685 | 5.640 | -0.955 |
| CH3OCH3 | Dimethyl ether | 4.205 | 5.160 | -0.954 |
| HCOOH | Formic acid | 2.467 | 3.319 | -0.852 |
| CH2CCH2 | allene | 4.859 | 5.690 | -0.831 |
| C5H12 | Pentane | 8.754 | 9.579 | -0.825 |
| B | Boron atom | 2.258 | 3.030 | -0.772 |
| NH3 | Ammonia | 1.331 | 2.103 | -0.772 |
| H2CO | Formaldehyde | 2.008 | 2.770 | -0.761 |
| CH3NH2 | methyl amine | 3.003 | 3.754 | -0.751 |
| C | Carbon atom | 1.040 | 1.760 | -0.720 |
| H2O | Water | 0.800 | 1.501 | -0.701 |
| CO2 | Carbon dioxide | 1.811 | 2.507 | -0.697 |
| CH3CH2CH2CH3 | Butane | 6.996 | 7.688 | -0.692 |
| CH3NHCH3 | Dimethylamine | 4.777 | 5.447 | -0.670 |
| NO | Nitric oxide | 1.051 | 1.698 | -0.647 |
| O2 | Oxygen diatomic | 0.915 | 1.562 | -0.647 |
| CH3OH | Methyl alcohol | 2.446 | 3.081 | -0.634 |
| CH3F | Methyl fluoride | 1.948 | 2.540 | -0.592 |
| H | Hydrogen atom | 0.095 | 0.667 | -0.572 |
| C2H6 | Ethane | 3.666 | 4.226 | -0.560 |
| C3H8 | Propane | 5.368 | 5.921 | -0.554 |
| CH3CHO | Acetaldehyde | 3.728 | 4.278 | -0.550 |
| N | Nitrogen atom | 0.551 | 1.100 | -0.549 |
| O | Oxygen atom | 0.267 | 0.802 | -0.535 |
| N(CH3)3 | Trimethylamine | 6.550 | 7.076 | -0.526 |
| CO | Carbon monoxide | 1.432 | 1.953 | -0.521 |
| N2 | Nitrogen diatomic | 1.218 | 1.710 | -0.492 |
| SO2 | Sulfur dioxide | 2.737 | 3.219 | -0.481 |
| CH4 | Methane | 1.987 | 2.448 | -0.461 |
| F | Fluorine atom | 0.137 | 0.557 | -0.420 |
| HD | Deuterium hydride | 0.450 | 0.791 | -0.341 |
| H2 | Hydrogen diatomic | 0.450 | 0.787 | -0.338 |
| D2 | Deuterium diatomic | 0.450 | 0.783 | -0.333 |
| Ne | Neon atom | 0.072 | 0.381 | -0.309 |
| He | Helium atom | 0.046 | 0.208 | -0.163 |
| Be | Beryllium atom | 6.193 | 5.600 | 0.593 |