|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 30.862 | 39.999 | -9.137 |
| Li | Lithium atom | 19.393 | 24.330 | -4.937 |
| Na | Sodium atom | 21.569 | 24.110 | -2.541 |
| CCl4 | Carbon tetrachloride | 7.473 | 10.002 | -2.529 |
| C6H5F | Fluorobenzene | 8.228 | 10.200 | -1.972 |
| C5H5N | Pyridine | 7.538 | 9.493 | -1.955 |
| CFCl3 | Trichloromonofluoromethane | 6.066 | 7.931 | -1.864 |
| CH3SCH3 | Dimethyl sulfide | 5.704 | 7.550 | -1.846 |
| CF2Cl2 | difluorodichloromethane | 4.643 | 6.370 | -1.727 |
| CH3Br | methyl bromide | 3.978 | 5.610 | -1.632 |
| C6H14 | Hexane | 9.890 | 11.447 | -1.558 |
| CF3Cl | Methane, chlorotrifluoro- | 3.268 | 4.740 | -1.473 |
| H2S | Hydrogen sulfide | 2.201 | 3.631 | -1.429 |
| CH3Cl | Methyl chloride | 3.021 | 4.416 | -1.394 |
| C5H12 | Pentane | 8.257 | 9.579 | -1.321 |
| C2H2 | Acetylene | 2.181 | 3.487 | -1.306 |
| HCl | Hydrogen chloride | 1.280 | 2.515 | -1.235 |
| CH2F2 | Methane, difluoro- | 1.973 | 3.200 | -1.227 |
| C3H6 | Cyclopropane | 4.447 | 5.640 | -1.193 |
| C2H4 | Ethylene | 2.997 | 4.188 | -1.191 |
| CH3OCH3 | Dimethyl ether | 4.010 | 5.160 | -1.150 |
| CH3CH2OH | Ethanol | 3.975 | 5.112 | -1.137 |
| CH2CCH2 | allene | 4.573 | 5.690 | -1.117 |
| CH3CH2CH2CH3 | Butane | 6.593 | 7.688 | -1.094 |
| Ar | Argon atom | 0.607 | 1.664 | -1.057 |
| B | Boron atom | 1.982 | 3.030 | -1.048 |
| CH3CH2CH2CH3 | Butane | 6.644 | 7.688 | -1.044 |
| CH3COCH3 | Acetone | 5.084 | 6.096 | -1.012 |
| NO2 | Nitrogen dioxide | 1.982 | 2.910 | -0.928 |
| CH3NHCH3 | Dimethylamine | 4.532 | 5.447 | -0.916 |
| N(CH3)3 | Trimethylamine | 6.162 | 7.076 | -0.914 |
| HCOOH | Formic acid | 2.437 | 3.319 | -0.882 |
| N2O | Nitrous oxide | 2.116 | 2.998 | -0.881 |
| C3H8 | Propane | 5.046 | 5.921 | -0.876 |
| CH3NH2 | methyl amine | 2.881 | 3.754 | -0.873 |
| NH3 | Ammonia | 1.271 | 2.103 | -0.832 |
| CF4 | Carbon tetrafluoride | 2.014 | 2.824 | -0.810 |
| H2CO | Formaldehyde | 1.964 | 2.770 | -0.806 |
| C | Carbon atom | 0.972 | 1.760 | -0.788 |
| C2H6 | Ethane | 3.464 | 4.226 | -0.762 |
| CH3CHO | Acetaldehyde | 3.566 | 4.278 | -0.712 |
| H2O | Water | 0.793 | 1.501 | -0.708 |
| CH3OH | Methyl alcohol | 2.374 | 3.081 | -0.707 |
| CO2 | Carbon dioxide | 1.850 | 2.507 | -0.657 |
| H | Hydrogen atom | 0.039 | 0.667 | -0.628 |
| CH3F | Methyl fluoride | 1.937 | 2.540 | -0.603 |
| NO | Nitric oxide | 1.126 | 1.698 | -0.573 |
| CH4 | Methane | 1.880 | 2.448 | -0.568 |
| CO | Carbon monoxide | 1.411 | 1.953 | -0.542 |
| O2 | Oxygen diatomic | 1.031 | 1.562 | -0.531 |
| N | Nitrogen atom | 0.582 | 1.100 | -0.518 |
| O | Oxygen atom | 0.350 | 0.802 | -0.452 |
| N2 | Nitrogen diatomic | 1.265 | 1.710 | -0.445 |
| HD | Deuterium hydride | 0.372 | 0.791 | -0.419 |
| H2 | Hydrogen diatomic | 0.372 | 0.787 | -0.416 |
| D2 | Deuterium diatomic | 0.372 | 0.783 | -0.411 |
| SO2 | Sulfur dioxide | 2.872 | 3.219 | -0.347 |
| F | Fluorine atom | 0.247 | 0.557 | -0.310 |
| Be | Beryllium atom | 5.313 | 5.600 | -0.287 |
| Ne | Neon atom | 0.182 | 0.381 | -0.199 |
| He | Helium atom | 0.057 | 0.208 | -0.151 |