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Proprietary, free academic use, source code Beckman Institute: NWChem: No No Yes Yes No No Yes No No High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes ...
The kilocalorie per mole is a unit to measure an amount of energy per number of molecules, atoms, or other similar particles. It is defined as one kilocalorie of energy (1000 thermochemical gram calories) per one mole of substance. The unit symbol is written kcal/mol or kcal⋅mol −1. As typically measured, one kcal/mol represents a ...
The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. Most of them are large, often containing several separate programs, and have been developed over many years.
The activation energy (E a) of a reaction is measured in kilojoules per mole (kJ/mol) or kilocalories per mole (kcal/mol). [2] Activation energy can be thought of as the magnitude of the potential barrier (sometimes called the energy barrier) separating minima of the potential energy surface pertaining to the initial and final thermodynamic state .
The SI unit of molar heat capacity heat is joule per kelvin per mole (J/(K⋅mol), J/(K mol), J K −1 mol −1, etc.). Since an increment of temperature of one degree Celsius is the same as an increment of one kelvin, that is the same as joule per degree Celsius per mole (J/(°C⋅mol)). In chemistry, heat amounts are still often measured in ...
In other scientific contexts, the term "calorie" and the symbol "cal" almost always refers to the small unit; the "large" unit being generally called "kilocalorie" with symbol "kcal". It is mostly used to express the amount of energy released in a chemical reaction or phase change, typically per mole of substance, as in kilocalories per mole. [32]
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 ...
For gases, departure from 3 R per mole of atoms is generally due to two factors: (1) failure of the higher quantum-energy-spaced vibration modes in gas molecules to be excited at room temperature, and (2) loss of potential energy degree of freedom for small gas molecules, simply because most of their atoms are not bonded maximally in space to ...