7.7.3. DATA NIST Input Format

This is an example of the minimum input required to fit NIST-format data, which is 5 columns consisting of temperature (K), and species properties , , and . Input data can be obtained from the NIST Chemistry WebBook[9] , p. 124 using the following steps:

  1. At the start of the NIST menu (http://webbook.nist.gov/chemistry/form-ser.html), choose calorie-based units in the toggle under question #3, when selecting the desired units for thermodynamic data.

  2. Perform a Formula Search (for example, search for OH).

  3. Select View Table option under the Heat Capacity heading.

  4. In the table view, highlight and copy the table text, then paste into a text file.

Defaults are PHAS=G, and TMIN=300, TMAX=6000, the first and last positive data points greater than 298, but keywords may be used to supersede these values.

Figure 7.4: DATA NIST Input File

SPEC OH
ELEM O 1
ELEM H 1
H298 9.318131
TEMP 1500. 
DATA NIST
300. 7.16 43.95 43.91 0.01 
400. 7.09 46.00 44.19 0.73
        :
5900. 9.41 67.53 59.42 47.89 
6000. 9.43 67.69 59.55 48.83
END