|Excel Page 1|
|Chymotrypsin Mechanism: Stationary Intermediates|
|Quantity||Step 1||Step 2||Step 3||Step 4||Step 5||Step 6|
|ΔHf relative to Step 1||0.00||-2.54||-4.83||4.29||4.60||-5.70|
|Excel Page 2|
|Chymotrypsin Mechanism: Transition States|
|Quantity||Step 1-2||Step 2-3||Step 1-3||Step 4-5||Step 5-6|
|ΔHf relative to Step 1||17.93||17.58||35.86||13.97||20.36|
The second page holds the calculated heats of formation for the five transition states and the differences between the ΔHf of the transition state and that of Step 1.
Transition states are validated by calculating the vibrational frequencies that involve atoms involved in the reaction. As with the ΔHf, clicking on one of the imaginary vibrations displays the unedited results of a FORCETS calculation file. For convenience, the file-names were modified by adding ".txt" to the end of the names.
Another very useful feature of Excel spreadsheets is the ability to add comments to individual cells. Of course, only important comments, such as anything unusual about a specific simulation, should be made.
Hyperlinks in Excel spreadsheets should point to files that contain results. To avoid clutter, these files should be in appropriately named sub-folders, in this case, GS, TS, and FORCE. Other files might be needed, for example data-sets that were used in generating the results files. These should also be in the sub-folders. After a project has been underway for a while, these sub-folders can get quite crowded, so it's important to not store un-needed files, for example if a <file>.arc exists, the corresponding <file>.out is normally not needed.