|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 9.132 | 39.999 | -30.868 |
| Na | Sodium atom | 1.257 | 24.110 | -22.853 |
| Li | Lithium atom | 8.398 | 24.330 | -15.932 |
| C6H14 | Hexane | 4.948 | 11.447 | -6.500 |
| CCl4 | Carbon tetrachloride | 3.826 | 10.002 | -6.177 |
| C5H12 | Pentane | 4.102 | 9.579 | -5.476 |
| C6H5F | Fluorobenzene | 5.218 | 10.200 | -4.982 |
| CH3SCH3 | Dimethyl sulfide | 2.660 | 7.550 | -4.890 |
| C5H5N | Pyridine | 4.621 | 9.493 | -4.873 |
| CFCl3 | Trichloromonofluoromethane | 3.203 | 7.931 | -4.728 |
| CH3CH2CH2CH3 | Butane | 3.233 | 7.688 | -4.455 |
| CH3CH2CH2CH3 | Butane | 3.264 | 7.688 | -4.423 |
| CH3Br | methyl bromide | 1.498 | 5.610 | -4.112 |
| N(CH3)3 | Trimethylamine | 3.137 | 7.076 | -3.939 |
| CF2Cl2 | difluorodichloromethane | 2.530 | 6.370 | -3.840 |
| C3H8 | Propane | 2.437 | 5.921 | -3.485 |
| CH3COCH3 | Acetone | 2.660 | 6.096 | -3.437 |
| C3H6 | Cyclopropane | 2.250 | 5.640 | -3.390 |
| CH3NHCH3 | Dimethylamine | 2.304 | 5.447 | -3.143 |
| CH3OCH3 | Dimethyl ether | 2.081 | 5.160 | -3.078 |
| CH2CCH2 | allene | 2.614 | 5.690 | -3.076 |
| CH3Cl | Methyl chloride | 1.340 | 4.416 | -3.076 |
| CH3CH2OH | Ethanol | 2.060 | 5.112 | -3.053 |
| CF3Cl | Methane, chlorotrifluoro- | 1.844 | 4.740 | -2.896 |
| Be | Beryllium atom | 2.752 | 5.600 | -2.848 |
| H2S | Hydrogen sulfide | 0.859 | 3.631 | -2.771 |
| C2H4 | Ethylene | 1.549 | 4.188 | -2.638 |
| C2H6 | Ethane | 1.629 | 4.226 | -2.597 |
| CH3CHO | Acetaldehyde | 1.818 | 4.278 | -2.460 |
| C2H2 | Acetylene | 1.098 | 3.487 | -2.389 |
| CH3NH2 | methyl amine | 1.473 | 3.754 | -2.281 |
| CH2F2 | Methane, difluoro- | 1.064 | 3.200 | -2.136 |
| HCl | Hydrogen chloride | 0.426 | 2.515 | -2.089 |
| B | Boron atom | 1.016 | 3.030 | -2.014 |
| Cl | Chlorine atom | 0.168 | 2.180 | -2.012 |
| HCOOH | Formic acid | 1.394 | 3.319 | -1.925 |
| CH3OH | Methyl alcohol | 1.235 | 3.081 | -1.846 |
| H2CO | Formaldehyde | 0.956 | 2.770 | -1.814 |
| NO2 | Nitrogen dioxide | 1.161 | 2.910 | -1.750 |
| N2O | Nitrous oxide | 1.250 | 2.998 | -1.748 |
| CF4 | Carbon tetrafluoride | 1.174 | 2.824 | -1.651 |
| SO2 | Sulfur dioxide | 1.583 | 3.219 | -1.636 |
| CH4 | Methane | 0.827 | 2.448 | -1.621 |
| CH3F | Methyl fluoride | 0.955 | 2.540 | -1.585 |
| CO2 | Carbon dioxide | 1.035 | 2.507 | -1.472 |
| NH3 | Ammonia | 0.661 | 2.103 | -1.442 |
| CO | Carbon monoxide | 0.690 | 1.953 | -1.263 |
| C | Carbon atom | 0.524 | 1.760 | -1.236 |
| NO | Nitric oxide | 0.548 | 1.698 | -1.150 |
| O2 | Oxygen diatomic | 0.468 | 1.562 | -1.094 |
| N2 | Nitrogen diatomic | 0.632 | 1.710 | -1.078 |
| H2O | Water | 0.423 | 1.501 | -1.078 |
| N | Nitrogen atom | 0.285 | 1.100 | -0.815 |
| F | Fluorine atom | 0.033 | 0.557 | -0.524 |