|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 32.845 | 39.999 | -7.155 |
| C6H5F | Fluorobenzene | 7.444 | 10.200 | -2.756 |
| CCl4 | Carbon tetrachloride | 7.288 | 10.002 | -2.715 |
| C5H5N | Pyridine | 6.840 | 9.493 | -2.654 |
| CH3SCH3 | Dimethyl sulfide | 5.289 | 7.550 | -2.261 |
| C6H14 | Hexane | 9.229 | 11.447 | -2.218 |
| CFCl3 | Trichloromonofluoromethane | 5.808 | 7.931 | -2.122 |
| CF2Cl2 | difluorodichloromethane | 4.290 | 6.370 | -2.080 |
| CH3Br | methyl bromide | 3.584 | 5.610 | -2.026 |
| CF3Cl | Methane, chlorotrifluoro- | 2.811 | 4.740 | -1.929 |
| C5H12 | Pentane | 7.694 | 9.579 | -1.884 |
| C2H2 | Acetylene | 1.871 | 3.487 | -1.616 |
| H2S | Hydrogen sulfide | 2.025 | 3.631 | -1.606 |
| CH3Cl | Methyl chloride | 2.844 | 4.416 | -1.572 |
| CH2F2 | Methane, difluoro- | 1.637 | 3.200 | -1.563 |
| CH3CH2CH2CH3 | Butane | 6.130 | 7.688 | -1.558 |
| C3H6 | Cyclopropane | 4.109 | 5.640 | -1.531 |
| CH2CCH2 | allene | 4.160 | 5.690 | -1.530 |
| Na | Sodium atom | 22.580 | 24.110 | -1.530 |
| Li | Lithium atom | 22.808 | 24.330 | -1.522 |
| CH3CH2CH2CH3 | Butane | 6.178 | 7.688 | -1.509 |
| C2H4 | Ethylene | 2.703 | 4.188 | -1.485 |
| CH3OCH3 | Dimethyl ether | 3.693 | 5.160 | -1.466 |
| CH3COCH3 | Acetone | 4.641 | 6.096 | -1.456 |
| CH3CH2OH | Ethanol | 3.670 | 5.112 | -1.443 |
| N(CH3)3 | Trimethylamine | 5.671 | 7.076 | -1.405 |
| CF4 | Carbon tetrafluoride | 1.471 | 2.824 | -1.354 |
| HCl | Hydrogen chloride | 1.191 | 2.515 | -1.324 |
| CH3NHCH3 | Dimethylamine | 4.144 | 5.447 | -1.303 |
| NO2 | Nitrogen dioxide | 1.620 | 2.910 | -1.290 |
| N2O | Nitrous oxide | 1.749 | 2.998 | -1.249 |
| C3H8 | Propane | 4.678 | 5.921 | -1.243 |
| HCOOH | Formic acid | 2.093 | 3.319 | -1.227 |
| CH3NH2 | methyl amine | 2.568 | 3.754 | -1.186 |
| NH3 | Ammonia | 0.976 | 2.103 | -1.127 |
| Ar | Argon atom | 0.579 | 1.664 | -1.085 |
| H2CO | Formaldehyde | 1.699 | 2.770 | -1.071 |
| CH3CHO | Acetaldehyde | 3.213 | 4.278 | -1.065 |
| C2H6 | Ethane | 3.200 | 4.226 | -1.027 |
| CO2 | Carbon dioxide | 1.535 | 2.507 | -0.972 |
| CH3OH | Methyl alcohol | 2.152 | 3.081 | -0.929 |
| B | Boron atom | 2.105 | 3.030 | -0.925 |
| H2O | Water | 0.633 | 1.501 | -0.868 |
| C | Carbon atom | 0.910 | 1.760 | -0.850 |
| CH3F | Methyl fluoride | 1.695 | 2.540 | -0.845 |
| NO | Nitric oxide | 0.878 | 1.698 | -0.820 |
| SO2 | Sulfur dioxide | 2.424 | 3.219 | -0.794 |
| O2 | Oxygen diatomic | 0.793 | 1.562 | -0.769 |
| CH4 | Methane | 1.707 | 2.448 | -0.741 |
| CO | Carbon monoxide | 1.239 | 1.953 | -0.714 |
| N2 | Nitrogen diatomic | 1.018 | 1.710 | -0.692 |
| N | Nitrogen atom | 0.449 | 1.100 | -0.651 |
| O | Oxygen atom | 0.181 | 0.802 | -0.621 |
| F | Fluorine atom | 0.068 | 0.557 | -0.489 |
| Ne | Neon atom | 0.018 | 0.381 | -0.363 |
| Be | Beryllium atom | 5.834 | 5.600 | 0.234 |