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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.
This is a list of free and open-source software (FOSS) packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software ; the GNU project in particular objects to their works being referred to as open-source . [ 1 ]
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.
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 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).
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 ...