|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 30.716 | 39.999 | -9.284 |
| Li | Lithium atom | 19.367 | 24.330 | -4.963 |
| CCl4 | Carbon tetrachloride | 7.310 | 10.002 | -2.692 |
| Na | Sodium atom | 21.568 | 24.110 | -2.542 |
| CH3Br | methyl bromide | 3.173 | 5.610 | -2.437 |
| C6H5F | Fluorobenzene | 7.931 | 10.200 | -2.269 |
| C5H5N | Pyridine | 7.324 | 9.493 | -2.169 |
| CFCl3 | Trichloromonofluoromethane | 5.845 | 7.931 | -2.086 |
| CF2Cl2 | difluorodichloromethane | 4.375 | 6.370 | -1.996 |
| CH3SCH3 | Dimethyl sulfide | 5.633 | 7.550 | -1.917 |
| C6H14 | Hexane | 9.641 | 11.447 | -1.806 |
| CF3Cl | Methane, chlorotrifluoro- | 2.985 | 4.740 | -1.755 |
| CH3Cl | Methyl chloride | 2.830 | 4.416 | -1.586 |
| H2S | Hydrogen sulfide | 2.092 | 3.631 | -1.539 |
| C5H12 | Pentane | 8.050 | 9.579 | -1.529 |
| HCl | Hydrogen chloride | 1.019 | 2.515 | -1.496 |
| C2H2 | Acetylene | 2.048 | 3.487 | -1.438 |
| CH2F2 | Methane, difluoro- | 1.772 | 3.200 | -1.428 |
| Ar | Argon atom | 0.243 | 1.664 | -1.421 |
| C3H6 | Cyclopropane | 4.328 | 5.640 | -1.312 |
| C2H4 | Ethylene | 2.886 | 4.188 | -1.301 |
| CH3CH2OH | Ethanol | 3.846 | 5.112 | -1.266 |
| CH3OCH3 | Dimethyl ether | 3.897 | 5.160 | -1.263 |
| CH3CH2CH2CH3 | Butane | 6.427 | 7.688 | -1.260 |
| CH2CCH2 | allene | 4.437 | 5.690 | -1.253 |
| CH3CH2CH2CH3 | Butane | 6.474 | 7.688 | -1.213 |
| CH3COCH3 | Acetone | 4.945 | 6.096 | -1.152 |
| NH3 | Ammonia | 0.996 | 2.103 | -1.106 |
| CH3NHCH3 | Dimethylamine | 4.386 | 5.447 | -1.061 |
| CH3NH2 | methyl amine | 2.694 | 3.754 | -1.060 |
| CF4 | Carbon tetrafluoride | 1.777 | 2.824 | -1.047 |
| N(CH3)3 | Trimethylamine | 6.033 | 7.076 | -1.042 |
| B | Boron atom | 1.990 | 3.030 | -1.040 |
| NO2 | Nitrogen dioxide | 1.880 | 2.910 | -1.030 |
| C3H8 | Propane | 4.911 | 5.921 | -1.010 |
| HCOOH | Formic acid | 2.340 | 3.319 | -0.979 |
| N2O | Nitrous oxide | 2.033 | 2.998 | -0.964 |
| H2CO | Formaldehyde | 1.858 | 2.770 | -0.912 |
| C2H6 | Ethane | 3.357 | 4.226 | -0.869 |
| CH3CHO | Acetaldehyde | 3.449 | 4.278 | -0.829 |
| H2O | Water | 0.674 | 1.501 | -0.827 |
| CH3OH | Methyl alcohol | 2.261 | 3.081 | -0.820 |
| C | Carbon atom | 0.958 | 1.760 | -0.802 |
| CH3F | Methyl fluoride | 1.784 | 2.540 | -0.756 |
| CO2 | Carbon dioxide | 1.786 | 2.507 | -0.721 |
| NO | Nitric oxide | 1.038 | 1.698 | -0.661 |
| CH4 | Methane | 1.796 | 2.448 | -0.652 |
| O2 | Oxygen diatomic | 0.919 | 1.562 | -0.643 |
| CO | Carbon monoxide | 1.371 | 1.953 | -0.582 |
| O | Oxygen atom | 0.227 | 0.802 | -0.575 |
| N | Nitrogen atom | 0.529 | 1.100 | -0.571 |
| N2 | Nitrogen diatomic | 1.198 | 1.710 | -0.512 |
| F | Fluorine atom | 0.092 | 0.557 | -0.465 |
| Ne | Neon atom | 0.035 | 0.381 | -0.346 |
| Be | Beryllium atom | 5.321 | 5.600 | -0.279 |
| SO2 | Sulfur dioxide | 3.112 | 3.219 | -0.106 |