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This Hartree–Fock model gives a reasonable description of H 2 around the equilibrium geometry – about 0.735 Å for the bond length (compared to a 0.746 Å experimental value) and 350 kJ/mol (84 kcal/mol) for the bond energy (experimentally, 432 kJ/mol (103 kcal/mol) [1]). This is typical for the HF model, which usually describes closed ...
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.
Hartree energy: E h = 4.359 744 722 ... molar gas constant: ... molar volume of silicon: V m ...
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 ...
A simplified version of the definition is: The k v factor of a valve indicates "The water flow in m 3 /h, at a pressure drop across the valve of 1 kgf/cm 2 when the valve is completely open. The complete definition also says that the flow medium must have a density of 1000 kg/m 3 and a kinematic viscosity of 10 −6 m 2 /s, e.g. water. [clarify]
6.01 kJ/mol Entropy change of fusion at 273.15 K, 1 bar, Δ fus S: 22.0 J/(mol·K) Std enthalpy change of vaporization, Δ vap H o: 44.0 kJ/mol Enthalpy change of vaporization at 373.15 K, Δ vap H: 40.68 kJ/mol Std entropy change of vaporization, Δ vap S o: 118.89 J/(mol·K) Entropy change of vaporization at 373.15 K, Δ vap S: 109.02 J/(mol ...
The ideal gas equation can be rearranged to give an expression for the molar volume of an ideal gas: = = Hence, for a given temperature and pressure, the molar volume is the same for all ideal gases and is based on the gas constant: R = 8.314 462 618 153 24 m 3 ⋅Pa⋅K −1 ⋅mol −1, or about 8.205 736 608 095 96 × 10 −5 m 3 ⋅atm⋅K ...