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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 .
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.
Note that the especially high molar values, as for paraffin, gasoline, water and ammonia, result from calculating specific heats in terms of moles of molecules. If specific heat is expressed per mole of atoms for these substances, none of the constant-volume values exceed, to any large extent, the theoretical Dulong–Petit limit of 25 J⋅mol ...
Hartree energy: E h = 4.359 744 722 2060 (48) × 10 −18 J: u r (E h) = 1.1 × 10 −12 [42] Eh_eV: Hartree energy in eV E h = 27.211 386 245 981 (30) eV: u r (E h) = 1.1 × 10 −12 [43] ge: electron g-factor: g e − = −2.002 319 304 360 92 (36) u r (g e −) = 1.8 × 10 −13 [44] gn: neutron g-factor: g n = −3.826 085 52 ...
A closely related property of a substance is the heat capacity per mole of atoms, or atom-molar heat capacity, in which the heat capacity of the sample is divided by the number of moles of atoms instead of moles of molecules. So, for example, the atom-molar heat capacity of water is 1/3 of its molar heat capacity, namely 25.3 J⋅K −1 ⋅mol ...
In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.
51.1 kJ/mol Std entropy change of sublimation at 273.15 K, 1 bar, Δ sub S ~144 J/(mol·K) Molal freezing point constant: −1.858 °C kg/mol Molal boiling point constant: 0.512 °C kg/mol Solid properties Std enthalpy change of formation, Δ f H o solid: −291.83 kJ/mol Standard molar entropy, S o solid: 41 J/(mol K) Heat capacity, c p: 12.2 ...
In monatomic gases (like argon) at room temperature and constant volume, volumetric heat capacities are all very close to 0.5 kJ⋅K −1 ⋅m −3, which is the same as the theoretical value of 3 / 2 RT per kelvin per mole of gas molecules (where R is the gas constant and T is temperature). As noted, the much lower values for gas heat ...