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Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-specific parts (memory allocation, disk input/output, network), mathematic functions (e.g., matrix operations), and quantum chemistry methods (such as ...
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
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.
Such reactions are subject to the usual parameters that affect other reactions in coordination chemistry, but steric effects are especially important in determining the stereochemistry and regiochemistry of the reactions. The reverse reaction, the de-insertion of CO and alkenes, are of fundamental significance in many catalytic cycles as well.
The self-ionization of water (also autoionization of water, autoprotolysis of water, autodissociation of water, or simply dissociation of water) is an ionization reaction in pure water or in an aqueous solution, in which a water molecule, H 2 O, deprotonates (loses the nucleus of one of its hydrogen atoms) to become a hydroxide ion, OH −.
Inorganic compounds exhibit a range of bonding properties. Some are ionic compounds, consisting of very simple cations and anions joined by ionic bonding.Examples of salts (which are ionic compounds) are magnesium chloride MgCl 2, which consists of magnesium cations Mg 2+ and chloride anions Cl −; or sodium hydroxide NaOH, which consists of sodium cations Na + and hydroxide anions OH −.
Velocity of sound in water; c in distilled water at 25 °C : 1498 m/s c at other temperatures [8]: 1403 m/s at 0 °C 1427 m/s at 5 °C 1447 m/s at 10 °C 1481 m/s at 20 °C