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For example, Paraffin has very large molecules and thus a high heat capacity per mole, but as a substance it does not have remarkable heat capacity in terms of volume, mass, or atom-mol (which is just 1.41 R per mole of atoms, or less than half of most solids, in terms of heat capacity per atom).
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 .
1.0 gram of TNT (4.2 kJ) oil-based units: gigatonne of oil equivalent: Gtoe Gtoe 1.0 ... Hartree: Eh (Hartree) E h: 1.0 ...
These tables list values of molar ionization energies, measured in kJ⋅mol −1. This is the energy per mole necessary to remove electrons from gaseous atoms or atomic ions. The first molar ionization energy applies to the neutral atoms. The second, third, etc., molar ionization energy applies to the further removal of an electron from a ...
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:
The calculated T1 [1] heat of formation (y axis) compared to the experimental heat of formation (x axis) for a set of >1800 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 T1 method. [1] is an efficient computational approach developed for ...
The standard enthalpy of formation is measured in units of energy per amount of substance, usually stated in kilojoule per mole (kJ mol −1), but also in kilocalorie per mole, joule per mole or kilocalorie per gram (any combination of these units conforming to the energy per mass or amount guideline).
Chemical accuracy is the accuracy required to make realistic chemical predictions and is generally considered to be 1 kcal/mol or 4 kJ/mol. To reach that accuracy in an economic way, it is necessary to use a series of post-Hartree–Fock methods and combine the results. These methods are called quantum chemistry composite methods. [56]