|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 33.309 | 39.999 | -6.691 |
| Li | Lithium atom | 20.597 | 24.330 | -3.733 |
| CCl4 | Carbon tetrachloride | 7.111 | 10.002 | -2.891 |
| CH3Br | methyl bromide | 3.126 | 5.610 | -2.484 |
| C6H5F | Fluorobenzene | 7.850 | 10.200 | -2.350 |
| CFCl3 | Trichloromonofluoromethane | 5.690 | 7.931 | -2.240 |
| C5H5N | Pyridine | 7.258 | 9.493 | -2.235 |
| CF2Cl2 | difluorodichloromethane | 4.267 | 6.370 | -2.103 |
| CH3SCH3 | Dimethyl sulfide | 5.558 | 7.550 | -1.992 |
| C6H14 | Hexane | 9.562 | 11.447 | -1.885 |
| CF3Cl | Methane, chlorotrifluoro- | 2.920 | 4.740 | -1.820 |
| Cl | Chlorine atom | 0.494 | 2.180 | -1.686 |
| CH3Cl | Methyl chloride | 2.788 | 4.416 | -1.627 |
| C5H12 | Pentane | 7.989 | 9.579 | -1.590 |
| H2S | Hydrogen sulfide | 2.080 | 3.631 | -1.550 |
| HCl | Hydrogen chloride | 1.007 | 2.515 | -1.508 |
| CH2F2 | Methane, difluoro- | 1.743 | 3.200 | -1.457 |
| C2H2 | Acetylene | 2.047 | 3.487 | -1.439 |
| Ar | Argon atom | 0.241 | 1.664 | -1.423 |
| C3H6 | Cyclopropane | 4.298 | 5.640 | -1.342 |
| CH3OCH3 | Dimethyl ether | 3.844 | 5.160 | -1.316 |
| C2H4 | Ethylene | 2.874 | 4.188 | -1.314 |
| CH3CH2OH | Ethanol | 3.799 | 5.112 | -1.313 |
| CH3CH2CH2CH3 | Butane | 6.385 | 7.688 | -1.303 |
| CH2CCH2 | allene | 4.406 | 5.690 | -1.284 |
| CH3CH2CH2CH3 | Butane | 6.430 | 7.688 | -1.258 |
| CH3COCH3 | Acetone | 4.904 | 6.096 | -1.193 |
| NH3 | Ammonia | 0.963 | 2.103 | -1.140 |
| CH3NHCH3 | Dimethylamine | 4.331 | 5.447 | -1.116 |
| N(CH3)3 | Trimethylamine | 5.966 | 7.076 | -1.110 |
| CH3NH2 | methyl amine | 2.651 | 3.754 | -1.102 |
| CF4 | Carbon tetrafluoride | 1.743 | 2.824 | -1.081 |
| C3H8 | Propane | 4.882 | 5.921 | -1.040 |
| NO2 | Nitrogen dioxide | 1.878 | 2.910 | -1.032 |
| HCOOH | Formic acid | 2.298 | 3.319 | -1.021 |
| B | Boron atom | 2.049 | 3.030 | -0.981 |
| N2O | Nitrous oxide | 2.047 | 2.998 | -0.951 |
| H2CO | Formaldehyde | 1.844 | 2.770 | -0.926 |
| C2H6 | Ethane | 3.341 | 4.226 | -0.885 |
| CH3CHO | Acetaldehyde | 3.420 | 4.278 | -0.858 |
| CH3OH | Methyl alcohol | 2.226 | 3.081 | -0.855 |
| H2O | Water | 0.649 | 1.501 | -0.852 |
| CH3F | Methyl fluoride | 1.764 | 2.540 | -0.775 |
| C | Carbon atom | 1.006 | 1.760 | -0.754 |
| CO2 | Carbon dioxide | 1.779 | 2.507 | -0.729 |
| NO | Nitric oxide | 1.040 | 1.698 | -0.658 |
| CH4 | Methane | 1.790 | 2.448 | -0.658 |
| O2 | Oxygen diatomic | 0.924 | 1.562 | -0.638 |
| CO | Carbon monoxide | 1.377 | 1.953 | -0.576 |
| O | Oxygen atom | 0.233 | 0.802 | -0.569 |
| N | Nitrogen atom | 0.567 | 1.100 | -0.533 |
| N2 | Nitrogen diatomic | 1.203 | 1.710 | -0.507 |
| F | Fluorine atom | 0.093 | 0.557 | -0.464 |
| Be | Beryllium atom | 5.442 | 5.600 | -0.158 |
| SO2 | Sulfur dioxide | 3.093 | 3.219 | -0.126 |
| Na | Sodium atom | 24.766 | 24.110 | 0.657 |