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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 .
Hartree defined units based on three physical constants: [1]: 91 Both in order to eliminate various universal constants from the equations and also to avoid high powers of 10 in numerical work, it is convenient to express quantities in terms of units, which may be called 'atomic units', defined as follows:
An enthalpy–entropy chart, also known as the H–S chart or Mollier diagram, plots the total heat against entropy, [1] describing the enthalpy of a thermodynamic system. [2] A typical chart covers a pressure range of 0.01–1000 bar , and temperatures up to 800 degrees Celsius . [ 3 ]
The values for most of the conversion factors used by Template:Convert come from international and national standards documents: . Organisation Intergouvernementale de la Convention du Mètre (2014) [2006].
In order to solve the equation of an electron in a spherical potential, Hartree first introduced atomic units to eliminate physical constants. Then he converted the Laplacian from Cartesian to spherical coordinates to show that the solution was a product of a radial function () / and a spherical harmonic with an angular quantum number , namely = (/) (,).
3.1773 kJ/mol Std entropy change of fusion, Δ fus S o: 18.1 J/(mol·K) Std enthalpy change of vaporization, Δ vap H o: 37.6 ± 0.5 kJ/mol [4] Std entropy change of vaporization, Δ vap S o: 113 J/(mol·K) Solid properties Std enthalpy change of formation, Δ f H o solid? kJ/mol Standard molar entropy, S o solid? J/(mol K) Heat capacity, c p ...
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]
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.