About this document

G03 Transition State Theory Analysis by majiaritra088 is a document available to read on EtoBox.

The assignment involves solving a problem using G03 and calculating the barrier height for the isomerization of cis-CHD=CHD to trans-CHD=CHD using transition-state theory. The transition state is identified as a singlet diradical and requires specific treatment to obtain the correct wavefunction. The calculated energy barrier is approximately 60 kcal/mol, which is close to the experimental value of 65 kcal/mol, with potential discrepancies attributed to various factors such as finite basis set and experimen

Author

majiaritra088

Language

EN