|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 31.348 | 39.999 | -8.651 |
| Na | Sodium atom | 20.162 | 24.110 | -3.947 |
| Li | Lithium atom | 20.436 | 24.330 | -3.894 |
| CCl4 | Carbon tetrachloride | 8.219 | 10.002 | -1.783 |
| CH3Br | methyl bromide | 4.001 | 5.610 | -1.609 |
| CF2Cl2 | difluorodichloromethane | 4.898 | 6.370 | -1.473 |
| Cl | Chlorine atom | 0.726 | 2.180 | -1.454 |
| CFCl3 | Trichloromonofluoromethane | 6.532 | 7.931 | -1.399 |
| CF3Cl | Methane, chlorotrifluoro- | 3.377 | 4.740 | -1.363 |
| CH3SCH3 | Dimethyl sulfide | 6.296 | 7.550 | -1.254 |
| H2S | Hydrogen sulfide | 2.427 | 3.631 | -1.203 |
| CH3Cl | Methyl chloride | 3.232 | 4.416 | -1.184 |
| C5H5N | Pyridine | 8.317 | 9.493 | -1.176 |
| C6H5F | Fluorobenzene | 9.054 | 10.200 | -1.146 |
| CH2F2 | Methane, difluoro- | 2.054 | 3.200 | -1.146 |
| HCl | Hydrogen chloride | 1.374 | 2.515 | -1.141 |
| Ar | Argon atom | 0.525 | 1.664 | -1.139 |
| C2H2 | Acetylene | 2.498 | 3.487 | -0.989 |
| NO2 | Nitrogen dioxide | 1.993 | 2.910 | -0.918 |
| C2H4 | Ethylene | 3.366 | 4.188 | -0.822 |
| N2O | Nitrous oxide | 2.180 | 2.998 | -0.818 |
| CF4 | Carbon tetrafluoride | 2.048 | 2.824 | -0.776 |
| B | Boron atom | 2.274 | 3.030 | -0.756 |
| C | Carbon atom | 1.069 | 1.760 | -0.691 |
| C3H6 | Cyclopropane | 4.958 | 5.640 | -0.682 |
| CH3OCH3 | Dimethyl ether | 4.494 | 5.160 | -0.666 |
| CH3CH2OH | Ethanol | 4.452 | 5.112 | -0.661 |
| H2CO | Formaldehyde | 2.141 | 2.770 | -0.629 |
| NH3 | Ammonia | 1.479 | 2.103 | -0.623 |
| HCOOH | Formic acid | 2.702 | 3.319 | -0.617 |
| CH2CCH2 | allene | 5.083 | 5.690 | -0.607 |
| H2O | Water | 0.918 | 1.501 | -0.583 |
| O2 | Oxygen diatomic | 0.979 | 1.562 | -0.583 |
| CO2 | Carbon dioxide | 1.935 | 2.507 | -0.572 |
| NO | Nitric oxide | 1.126 | 1.698 | -0.572 |
| N | Nitrogen atom | 0.573 | 1.100 | -0.527 |
| CH3NH2 | methyl amine | 3.227 | 3.754 | -0.526 |
| O | Oxygen atom | 0.286 | 0.802 | -0.516 |
| CH3F | Methyl fluoride | 2.062 | 2.540 | -0.478 |
| CH3OH | Methyl alcohol | 2.621 | 3.081 | -0.460 |
| CO | Carbon monoxide | 1.536 | 1.953 | -0.417 |
| N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
| F | Fluorine atom | 0.152 | 0.557 | -0.405 |
| CH3COCH3 | Acetone | 5.741 | 6.096 | -0.355 |
| CH4 | Methane | 2.100 | 2.448 | -0.348 |
| C2H6 | Ethane | 3.883 | 4.226 | -0.343 |
| CH3NHCH3 | Dimethylamine | 5.111 | 5.447 | -0.336 |
| HD | Deuterium hydride | 0.457 | 0.791 | -0.334 |
| H2 | Hydrogen diatomic | 0.457 | 0.787 | -0.331 |
| D2 | Deuterium diatomic | 0.457 | 0.783 | -0.326 |
| C6H14 | Hexane | 11.130 | 11.447 | -0.317 |
| C5H12 | Pentane | 9.296 | 9.579 | -0.283 |
| CH3CH2CH2CH3 | Butane | 7.418 | 7.688 | -0.270 |
| CH3CHO | Acetaldehyde | 4.022 | 4.278 | -0.256 |
| SO2 | Sulfur dioxide | 2.975 | 3.219 | -0.244 |
| C3H8 | Propane | 5.686 | 5.921 | -0.235 |
| CH3CH2CH2CH3 | Butane | 7.484 | 7.688 | -0.204 |
| He | Helium atom | 0.095 | 0.208 | -0.113 |
| N(CH3)3 | Trimethylamine | 7.031 | 7.076 | -0.045 |
| Be | Beryllium atom | 6.127 | 5.600 | 0.527 |