Empirical Models
Empirical models predict thermodynamic properties of species using simple
polynomials. These can be evaluated more quickly than statistical mechanical
equations and tend to be used by kinetic modeling software.
When fitting an empirical relationship, be mindful that the resulting polynomial
will have the same reference state as the original data. Databases like the
NIST Chemistry WebBook and Burcat tend to use the standard reference
(i.e. pure elements in their natural state at 1 atm have a standard enthalpy of
formation of 0). However, data from DFT software (and DFT-based references) may
use different references. See Referencing for more information.
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Referencing
Referencing is used to bridge the gap between ab-initio code reference states
and the standard state reference. See Referencing for more information.
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Misc.
Miscellaneous models associated with the empirical models are located here.