|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NO2 | Nitrogen dioxide | -1.633 | 2.910 | -4.544 |
| CCl4 | Carbon tetrachloride | 6.819 | 10.002 | -3.183 |
| C6H5F | Fluorobenzene | 7.324 | 10.200 | -2.876 |
| C5H5N | Pyridine | 6.767 | 9.493 | -2.726 |
| CFCl3 | Trichloromonofluoromethane | 5.470 | 7.931 | -2.461 |
| C6H14 | Hexane | 9.016 | 11.447 | -2.431 |
| CH3SCH3 | Dimethyl sulfide | 5.142 | 7.550 | -2.408 |
| CF2Cl2 | difluorodichloromethane | 4.068 | 6.370 | -2.303 |
| CF3Cl | Methane, chlorotrifluoro- | 2.684 | 4.740 | -2.056 |
| C5H12 | Pentane | 7.524 | 9.579 | -2.055 |
| CH2CCH2 | allene | 3.958 | 5.690 | -1.732 |
| C2H2 | Acetylene | 1.781 | 3.487 | -1.706 |
| H2S | Hydrogen sulfide | 1.974 | 3.631 | -1.657 |
| CH3CH2CH2CH3 | Butane | 6.048 | 7.688 | -1.640 |
| CH3Cl | Methyl chloride | 2.782 | 4.416 | -1.634 |
| CH2F2 | Methane, difluoro- | 1.583 | 3.200 | -1.617 |
| C2H4 | Ethylene | 2.591 | 4.188 | -1.597 |
| C3H6 | Cyclopropane | 4.047 | 5.640 | -1.593 |
| CH3COCH3 | Acetone | 4.531 | 6.096 | -1.565 |
| CH3OCH3 | Dimethyl ether | 3.601 | 5.160 | -1.558 |
| N(CH3)3 | Trimethylamine | 5.522 | 7.076 | -1.554 |
| CH3CH2OH | Ethanol | 3.569 | 5.112 | -1.544 |
| CH3NHCH3 | Dimethylamine | 4.034 | 5.447 | -1.413 |
| CF4 | Carbon tetrafluoride | 1.414 | 2.824 | -1.410 |
| O2 | Oxygen diatomic | 0.201 | 1.562 | -1.361 |
| HCl | Hydrogen chloride | 1.161 | 2.515 | -1.354 |
| C3H8 | Propane | 4.587 | 5.921 | -1.334 |
| CH3NH2 | methyl amine | 2.505 | 3.754 | -1.249 |
| HCOOH | Formic acid | 2.072 | 3.319 | -1.248 |
| NO | Nitric oxide | 0.500 | 1.698 | -1.198 |
| CH3CHO | Acetaldehyde | 3.120 | 4.278 | -1.158 |
| NH3 | Ammonia | 0.952 | 2.103 | -1.150 |
| H2CO | Formaldehyde | 1.636 | 2.770 | -1.134 |
| N2O | Nitrous oxide | 1.890 | 2.998 | -1.108 |
| Ar | Argon atom | 0.563 | 1.664 | -1.101 |
| C2H6 | Ethane | 3.149 | 4.226 | -1.077 |
| CH3OH | Methyl alcohol | 2.092 | 3.081 | -0.988 |
| H2O | Water | 0.595 | 1.501 | -0.906 |
| CH3F | Methyl fluoride | 1.656 | 2.540 | -0.884 |
| CO2 | Carbon dioxide | 1.671 | 2.507 | -0.836 |
| C | Carbon atom | 1.000 | 1.760 | -0.760 |
| CH4 | Methane | 1.690 | 2.448 | -0.758 |
| SO2 | Sulfur dioxide | 2.504 | 3.219 | -0.715 |
| N2 | Nitrogen diatomic | 1.013 | 1.710 | -0.697 |
| CO | Carbon monoxide | 1.286 | 1.953 | -0.667 |
| O | Oxygen atom | 0.192 | 0.802 | -0.610 |
| N | Nitrogen atom | 0.541 | 1.100 | -0.559 |
| F | Fluorine atom | 0.067 | 0.557 | -0.490 |
| Ne | Neon atom | 0.017 | 0.381 | -0.364 |
| Be | Beryllium atom | 5.340 | 5.600 | -0.260 |
| Li | Lithium atom | 31.218 | 24.330 | 6.888 |
| Na | Sodium atom | 33.971 | 24.110 | 9.862 |