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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 .
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations).
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.
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.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1.
To handle these, Module:Convert/makeunits includes a specials table that adds an "alttype" (alternate type) field to certain whitelisted units. The alttype field allows conversion between units of different type, provided each unit is whitelisted to allow the conversion.
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.
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 ...