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A Assuming an altitude of 194 metres above mean sea level (the worldwide median altitude of human habitation), an indoor temperature of 23 °C, a dewpoint of 9 °C (40.85% relative humidity), and 760 mmHg sea level–corrected barometric pressure (molar water vapor content = 1.16%).
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 .
2 at constant volume is 20.6 J⋅K −1 ⋅mol −1 (at 15 °C, 1 atm), which is 2.49 R. [11] From the theoretical equation c V,m = 1 / 2 fR, one concludes that each molecule has f = 5 degrees of freedom. These turn out to be three degrees of the molecule's velocity vector, plus two degrees from its rotation about an axis through the ...
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.
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 ...
a (L 2 bar/mol 2) b (L/mol) Acetic acid: 17.7098 0.1065 Acetic anhydride: 20.158 0.1263 Acetone: 16.02 0.1124 Acetonitrile: 17.81 0.1168 Acetylene: 4.516 0.0522 Ammonia: 4.225 0.0371 Aniline [2] 29.14 0.1486 Argon: 1.355 0.03201 Benzene: 18.24 0.1193 Bromobenzene: 28.94 0.1539 Butane: 14.66 0.1226 1-Butanol [2] 20.94 0.1326 2-Butanone [2] 19.97 ...
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 ...
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).