Kinetics section

This part is employed to provide details for the kinetics calculations at the $\scriptstyle{(}$experimental$\scriptstyle{)}$ conditions you want to simulate. This section is compulsory except for association.

An example is given as follows.

--Kinetics--
Energy 150

The kinetics simulations will be carried out for a canonical, fixed temperature, or microcanonical, fixed energy, ensemble, which have their associated keywords:

List of Keyword value(s) for this section:

Energy value
[value is an integer; default value: 0 ]
value is the energy in kcal/mol for which microcanonical rate coefficients will be calculated.

Be careful, as the value of energy is crucial; it determines the maximum energy of the transition states in high-level calculations.

Temperature value
[value is an integer; default value: 298]
value is the temperature in K for which thermal rate coefficients will be calculated. At present, only temperatures in the range 100 - 9999 K are allowed.