|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| Li | Lithium atom | 18.223 | 24.330 | -6.107 |
| C5H5N | Pyridine | 7.828 | 9.493 | -1.665 |
| C6H5F | Fluorobenzene | 8.584 | 10.200 | -1.616 |
| CH3SCH3 | Dimethyl sulfide | 6.000 | 7.550 | -1.550 |
| CCl4 | Carbon tetrachloride | 8.498 | 10.002 | -1.505 |
| C6H14 | Hexane | 10.066 | 11.447 | -1.381 |
| C5H12 | Pentane | 8.406 | 9.579 | -1.172 |
| C3H6 | Cyclopropane | 4.561 | 5.640 | -1.079 |
| C2H2 | Acetylene | 2.422 | 3.487 | -1.065 |
| H2S | Hydrogen sulfide | 2.582 | 3.631 | -1.049 |
| CH3Br | methyl bromide | 4.571 | 5.610 | -1.039 |
| C2H4 | Ethylene | 3.164 | 4.188 | -1.024 |
| CH2F2 | Methane, difluoro- | 2.178 | 3.200 | -1.022 |
| CF2Cl2 | difluorodichloromethane | 5.354 | 6.370 | -1.016 |
| CH3Cl | Methyl chloride | 3.406 | 4.416 | -1.010 |
| CH3OCH3 | Dimethyl ether | 4.151 | 5.160 | -1.009 |
| CH3CH2OH | Ethanol | 4.116 | 5.112 | -0.997 |
| CH3CH2CH2CH3 | Butane | 6.693 | 7.688 | -0.995 |
| CFCl3 | Trichloromonofluoromethane | 6.939 | 7.931 | -0.992 |
| B | Boron atom | 2.069 | 3.030 | -0.961 |
| CF3Cl | Methane, chlorotrifluoro- | 3.800 | 4.740 | -0.941 |
| CH3CH2CH2CH3 | Butane | 6.768 | 7.688 | -0.920 |
| CH2CCH2 | allene | 4.805 | 5.690 | -0.885 |
| CH3COCH3 | Acetone | 5.253 | 6.096 | -0.844 |
| Cl | Chlorine atom | 1.350 | 2.180 | -0.830 |
| HCl | Hydrogen chloride | 1.711 | 2.515 | -0.804 |
| CH3NHCH3 | Dimethylamine | 4.654 | 5.447 | -0.794 |
| C3H8 | Propane | 5.146 | 5.921 | -0.775 |
| N(CH3)3 | Trimethylamine | 6.304 | 7.076 | -0.772 |
| CH3NH2 | methyl amine | 2.994 | 3.754 | -0.760 |
| NO2 | Nitrogen dioxide | 2.171 | 2.910 | -0.739 |
| NH3 | Ammonia | 1.393 | 2.103 | -0.710 |
| HCOOH | Formic acid | 2.615 | 3.319 | -0.704 |
| C2H6 | Ethane | 3.549 | 4.226 | -0.678 |
| H2CO | Formaldehyde | 2.095 | 2.770 | -0.674 |
| N2O | Nitrous oxide | 2.326 | 2.998 | -0.672 |
| C | Carbon atom | 1.095 | 1.760 | -0.665 |
| H | Hydrogen atom | 0.039 | 0.667 | -0.628 |
| Ar | Argon atom | 1.046 | 1.664 | -0.618 |
| CH3OH | Methyl alcohol | 2.505 | 3.081 | -0.576 |
| H2O | Water | 0.928 | 1.501 | -0.573 |
| CH3CHO | Acetaldehyde | 3.711 | 4.278 | -0.567 |
| CH4 | Methane | 1.960 | 2.448 | -0.488 |
| CF4 | Carbon tetrafluoride | 2.346 | 2.824 | -0.478 |
| CH3F | Methyl fluoride | 2.077 | 2.540 | -0.463 |
| CO2 | Carbon dioxide | 2.053 | 2.507 | -0.454 |
| NO | Nitric oxide | 1.276 | 1.698 | -0.422 |
| HD | Deuterium hydride | 0.373 | 0.791 | -0.417 |
| H2 | Hydrogen diatomic | 0.373 | 0.787 | -0.414 |
| CO | Carbon monoxide | 1.540 | 1.953 | -0.413 |
| D2 | Deuterium diatomic | 0.373 | 0.783 | -0.410 |
| Be | Beryllium atom | 5.196 | 5.600 | -0.404 |
| O2 | Oxygen diatomic | 1.181 | 1.562 | -0.381 |
| N | Nitrogen atom | 0.724 | 1.100 | -0.376 |
| N2 | Nitrogen diatomic | 1.397 | 1.710 | -0.313 |
| O | Oxygen atom | 0.490 | 0.802 | -0.312 |
| F | Fluorine atom | 0.379 | 0.557 | -0.178 |
| SO2 | Sulfur dioxide | 3.042 | 3.219 | -0.176 |
| He | Helium atom | 0.057 | 0.208 | -0.151 |