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≘ 2 625.499 639 4799 (50) kJ/mol ≘ 627.509 474 0631 (12) kcal/mol ≘ 219 474.631 363 20 (43) cm −1 ≘ 6 579.683 920 502 (13) THz. where: ħ is the reduced Planck constant, m e is the electron mass, e is the elementary charge, a 0 is the Bohr radius, ε 0 is the electric constant, c is the speed of light in vacuum, and; α is the fine ...
default conversion combinations SI: yottajoule: YJ YJ 1.0 ... kcal kcal 1.0 kcal (4.2 kJ) ... Hartree: Eh (Hartree) E h: 1.0 ...
In 1959, Shull and Hall [4] advocated atomic units based on Hartree's model but again chose to use as the defining unit. They explicitly named the distance unit a "Bohr radius"; in addition, they wrote the unit of energy as = / and called it a Hartree. These terms came to be used widely in quantum chemistry.
This is a list of prices of chemical elements. Listed here are mainly average market prices for bulk trade of commodities.
As typically measured, one kcal/mol represents a temperature increase of one degree Celsius in one liter of water (with a mass of 1 kg) resulting from the reaction of one mole of reagents. In SI units, one kilocalorie per mole is equal to 4.184 kilojoules per mole (kJ/mol), which comes to approximately 6.9477 × 10 −21 joules per molecule, or ...
The NIST document gives conversion factors correct to 7 places. Factors in bold are exact. If exact factors have more than 7 places, they are rounded and no longer exact. This convert module replaces these rounded figures with the exact figures. For example, the NIST document has 1 square mile = 2.589 988 E+06 square meters.
kT (also written as k B T) is the product of the Boltzmann constant, k (or k B), and the temperature, T.This product is used in physics as a scale factor for energy values in molecular-scale systems (sometimes it is used as a unit of energy), as the rates and frequencies of many processes and phenomena depend not on their energy alone, but on the ratio of that energy and kT, that is, on E ...
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]