If you are looking for a case study of applied computational chemistry, you´ve found one. The "Theoretical study of CN* with saturated Hydrocarbons reaction" covers examples of using theoretical quantum chemistry computation to study the CN + H2, CN + CH4 and CN + C2H6 reaction path dynamics. How vibration energy is disposed through reaction path, how bending mode is excited and how new bonds are formed? This study gives a theoretical view. In the appendix of this book, the author has provided detailed guidance of how to use the computational chemistry software - "Gaussian" to model different reactions and included a Fortran program to compute the vibrational state energies in HCN molecule. These will be very tutorial for entry level students in computational chemistry field.
