Search results
Results From The WOW.Com Content Network
J.A. Dean (ed), Lange's Handbook of Chemistry (15th Edition), McGraw-Hill, 1999; Section 6, Thermodynamic Properties; Table 6.3, Enthalpies and Gibbs Energies of Formation, Entropies, and Heat Capacities of the Elements and Inorganic Compounds
Most computerized databases will create a table of thermodynamic values using the values from the datafile. For MgCl 2 (c,l,g) at 1 atm pressure: Thermodynamic properties table for MgCl 2 (c,l,g), from the FREED datafile. Some values have truncated significant figures for display purposes. The table format is a common way to display ...
The hartree (symbol: E h), also known as the Hartree energy, is the unit of energy in the atomic units system, named after the British physicist Douglas Hartree. Its CODATA recommended value is E h = 4.359 744 722 2060 (48) × 10 −18 J [ 1 ] = 27.211 386 245 981 (30) eV .
J.A. Dean (ed), Lange's Handbook of Chemistry (15th Edition), McGraw-Hill, 1999; Section 6, Thermodynamic Properties; Table 6.4, Heats of Fusion, Vaporization, and Sublimation and Specific Heat at Various Temperatures of the Elements and Inorganic Compounds
In 1959, Shull and Hall [4] advocated atomic units based on Hartree's model but again chose to use as the defining unit. They explicitly named the distance unit a "Bohr radius"; in addition, they wrote the unit of energy as = / and called it a Hartree. These terms came to be used widely in quantum chemistry.
The T1 procedure reproduces these values with mean absolute and RMS errors of 1.8 and 2.5 kJ/mol, respectively. T1 reproduces experimental heats of formation for a set of 1805 diverse organic molecules from the NIST thermochemical database [14] with mean absolute and RMS errors of 8.5 and 11.5 kJ/mol, respectively.
The final calculation comes from the CH 3 groups connected to the 2' carbon; C−(C)(H) 3. The total calculations add to −5.15 kcal/mol (−21.6 kJ/mol), which is identical to the experimental value, which can be found in the National Institute of Standards and Technology Chemistry WebBook. [15]
It is also an SI derived unit of molar thermodynamic energy defined as the energy equal to one joule in one mole of substance. [1] [2] For example, the Gibbs free energy of a compound in the area of thermochemistry is often quantified in units of kilojoules per mole (symbol: kJ·mol −1 or kJ/mol), with 1 kilojoule = 1000 joules. [3]