III.2 Description of
the Data menu
1) Refresh :
to refresh the data if necessary.
2) Inputs/save as :
To save the current data in a .kinp input file. Actually, since all the data can be interactively changed using the GUI (frequencies, Potential energy, ...), this provides the possibility to keep track of these new data. This is quite different from the Session/save menu, which save the "state" of the current session (including, current temperature, pressure, choice of representation, < scaling factor, ... in addition to the data).
3) Results/save as :
Export text results with the .CSV format (handled by LibreOffice).
4) Build Reaction Path .kinp :
This menu provides facilities to prepare a "ReactionPath" input file. It automatically transforms one or several .kinp files by adding **POINT *IRC sections needed for rate constant calculations. If several .kinp filenames are given, it wrappes them into a single final "Reactionpath.kinp" file.
Follow the procedure given in KiSThelP messages. First, supply filenames (using the proposed browser) and for each give the corresponding IRC coordinate (0.0 for TS). The order of selection is not relevant. At the end of this selection, select the cancel option to go to the next step: to give the name of the resulting ReactionPath file.
5) KiSThelP Constants :
Displays the constants used in KiSThelP.
6) Lennard-Jones parameters (for RRKM calculations) :
Displays Lennard-Jones parameters for a selection of molecules, from Litterature:
a) F. M. Mourits and F. H. A. Rummens, "A critical
evaluation of Lennard-Jones and Stockmayer potential parameters and of
some correlation methods", Can. J. Chem. 55 (1977) 3007.
b) J. Troe, "Theory of unimolecular reactions at low
pressures. II Strong collision rate constants. Applications", J. Chem.
Phys. 66 (1977) 4758.
Namely, the energy minimum (ε) of the depth potential and the distance at which the potential V=0 (σ), according to the so-called Lenard-Jones equation:
V(r) = 4ε[(σ/r)12 - (σ/r)6]
This database is recommended for RRKM calculations.