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GAMESS (US) can perform several general computational chemistry calculations, including Hartree–Fock method, density functional theory (DFT), generalized valence bond (GVB), and multi-configurational self-consistent field (MCSCF).
Gas stoichiometry calculations solve for the unknown volume or mass of a gaseous product or reactant. For example, if we wanted to calculate the volume of gaseous NO 2 produced from the combustion of 100 g of NH 3, by the reaction: 4 NH 3 (g) + 7 O 2 (g) → 4 NO 2 (g) + 6 H 2 O (l) we would carry out the following calculations:
Q-Chem can perform a number of general quantum chemistry calculations, such as Hartree–Fock, density functional theory (DFT) including time-dependent DFT (), Møller–Plesset perturbation theory (MP2), coupled cluster (CC), equation-of-motion coupled-cluster (EOM-CC), [10] [11] [12] configuration interaction (CI), algebraic diagrammatic construction (ADC), and other advanced electronic ...
General chemistry (sometimes referred to as "gen chem") is offered by colleges and universities as an introductory level chemistry course usually taken by students during their first year. [1] The course is usually run with a concurrent lab section that gives students an opportunity to experience a laboratory environment and carry out ...
The most fundamental concept in chemistry is the law of conservation of mass, which states that there is no detectable change in the quantity of matter during an ordinary chemical reaction. Modern physics shows that it is actually energy that is conserved, and that energy and mass are related; a concept which becomes important in nuclear chemistry.
In chemical thermodynamics, the reaction quotient (Q r or just Q) [1] is a dimensionless quantity that provides a measurement of the relative amounts of products and reactants present in a reaction mixture for a reaction with well-defined overall stoichiometry at a particular point in time.
Complete written explanations and calculations are required for full credit on a question, and partial credit is awarded. More thorough knowledge of basic theories is required, and often there are questions on less-emphasized portions of normal high school chemistry curricula, such as organic chemistry and coordination chemistry.
It has been suggested that the concept of ee should be replaced by that of er which stands for enantiomeric ratio or er (S:R) [6] or q (S/R) because determination of optical purity has been replaced by other techniques which directly measure R and S and because it simplifies mathematical treatments such as the calculation of equilibrium ...
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