 |
|
Dictionary of stoichiometries
H C N O F #Molecules |
||
[3054 molecules which failed the geometry consistency check have been removed] For more details see:Quantum chemistry structures and properties of 134 kilo molecules", R. Ramakrishnan, P. O. Dral, M. Rupp, O. A. v. Lilienfeld, Scientific Data 1, 140022 (2014). | |||
For the definition of thermochemical properties, see Ochterski, Joseph W. "Thermochemistry in Gaussian." Gaussian Inc (2000): 1-19. |
| Element | U (0 K) Hartree | U (298.15 K) Hartree | H (298.15 K) Hartree | G (298.15 K) Hartree |
|---|---|---|---|---|
| H | -0.500273 | -0.498857 | -0.497912 | -0.510297 |
| C | -37.846772 | -37.845355 | -37.844411 | -37.861317 |
| N | -54.583861 | -54.582445 | -54.581501 | -54.598897 |
| O | -75.064579 | -75.063163 | -75.062219 | -75.079532 |
| F | -99.718730 | -99.717314 | -99.716370 | -99.733544 |