|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 33.236 | 39.999 | -6.763 |
| Li | Lithium atom | 20.390 | 24.330 | -3.940 |
| CCl4 | Carbon tetrachloride | 7.585 | 10.002 | -2.417 |
| CFCl3 | Trichloromonofluoromethane | 6.049 | 7.931 | -1.882 |
| CF2Cl2 | difluorodichloromethane | 4.545 | 6.370 | -1.825 |
| CH3Br | methyl bromide | 3.852 | 5.610 | -1.758 |
| CF3Cl | Methane, chlorotrifluoro- | 3.140 | 4.740 | -1.600 |
| CH3SCH3 | Dimethyl sulfide | 5.992 | 7.550 | -1.558 |
| C6H5F | Fluorobenzene | 8.686 | 10.200 | -1.514 |
| C5H5N | Pyridine | 7.997 | 9.493 | -1.496 |
| Cl | Chlorine atom | 0.724 | 2.180 | -1.456 |
| CH3Cl | Methyl chloride | 3.098 | 4.416 | -1.318 |
| H2S | Hydrogen sulfide | 2.323 | 3.631 | -1.308 |
| CH2F2 | Methane, difluoro- | 1.933 | 3.200 | -1.267 |
| HCl | Hydrogen chloride | 1.324 | 2.515 | -1.191 |
| Ar | Argon atom | 0.524 | 1.664 | -1.140 |
| C2H2 | Acetylene | 2.454 | 3.487 | -1.033 |
| NO2 | Nitrogen dioxide | 1.940 | 2.910 | -0.971 |
| CF4 | Carbon tetrafluoride | 1.900 | 2.824 | -0.924 |
| CH3OCH3 | Dimethyl ether | 4.242 | 5.160 | -0.917 |
| C2H4 | Ethylene | 3.278 | 4.188 | -0.910 |
| CH3CH2OH | Ethanol | 4.229 | 5.112 | -0.883 |
| N2O | Nitrous oxide | 2.117 | 2.998 | -0.881 |
| C3H6 | Cyclopropane | 4.782 | 5.640 | -0.858 |
| C6H14 | Hexane | 10.643 | 11.447 | -0.804 |
| B | Boron atom | 2.229 | 3.030 | -0.801 |
| HCOOH | Formic acid | 2.523 | 3.319 | -0.797 |
| CH2CCH2 | allene | 4.933 | 5.690 | -0.757 |
| H2CO | Formaldehyde | 2.035 | 2.770 | -0.735 |
| C | Carbon atom | 1.060 | 1.760 | -0.700 |
| NH3 | Ammonia | 1.404 | 2.103 | -0.699 |
| CH3NH2 | methyl amine | 3.074 | 3.754 | -0.680 |
| C5H12 | Pentane | 8.900 | 9.579 | -0.679 |
| CH3COCH3 | Acetone | 5.434 | 6.096 | -0.663 |
| CO2 | Carbon dioxide | 1.854 | 2.507 | -0.653 |
| H2O | Water | 0.866 | 1.501 | -0.636 |
| CH3CH2CH2CH3 | Butane | 7.084 | 7.688 | -0.603 |
| CH3NHCH3 | Dimethylamine | 4.848 | 5.447 | -0.599 |
| O2 | Oxygen diatomic | 0.964 | 1.562 | -0.598 |
| NO | Nitric oxide | 1.102 | 1.698 | -0.596 |
| CH3OH | Methyl alcohol | 2.490 | 3.081 | -0.591 |
| H | Hydrogen atom | 0.088 | 0.667 | -0.579 |
| CH3F | Methyl fluoride | 1.967 | 2.540 | -0.573 |
| N | Nitrogen atom | 0.577 | 1.100 | -0.523 |
| O | Oxygen atom | 0.285 | 0.802 | -0.517 |
| CH3CH2CH2CH3 | Butane | 7.178 | 7.688 | -0.510 |
| C2H6 | Ethane | 3.741 | 4.226 | -0.485 |
| CH3CHO | Acetaldehyde | 3.798 | 4.278 | -0.480 |
| C3H8 | Propane | 5.463 | 5.921 | -0.459 |
| CO | Carbon monoxide | 1.498 | 1.953 | -0.455 |
| N2 | Nitrogen diatomic | 1.276 | 1.710 | -0.434 |
| N(CH3)3 | Trimethylamine | 6.656 | 7.076 | -0.420 |
| CH4 | Methane | 2.030 | 2.448 | -0.418 |
| F | Fluorine atom | 0.151 | 0.557 | -0.406 |
| SO2 | Sulfur dioxide | 2.830 | 3.219 | -0.389 |
| HD | Deuterium hydride | 0.447 | 0.791 | -0.343 |
| H2 | Hydrogen diatomic | 0.447 | 0.787 | -0.340 |
| D2 | Deuterium diatomic | 0.447 | 0.783 | -0.336 |
| He | Helium atom | 0.095 | 0.208 | -0.113 |
| Be | Beryllium atom | 5.997 | 5.600 | 0.397 |