This is an example of the minimum input required to fit default type of data, which is four columns consisting of temperature (K), and species properties C
p
(cal/mole-K), S
(cal/mole-K), and H
(T) - H
(298) (kcal/mole). Defaults are PHAS=G, TMIN=300, and TMAX=5000, the first and last positive data points, but keywords may be used to supersede these values.
Figure 7.2: DATA CHEM Input File
SPEC OH
ELEM O 1
ELEM H 1
H298 9.32
TEMP 1500
DATA
0300.00 007.165 043.926 000.013
0400.00 007.087 045.974 000.725
:
4900.00 009.232 065.778 038.571
5000.00 009.249 065.965 039.495
END