CHM3831 Lab. #1 (Practise) Monday Group 14h30 February 28, 2022. Note: Create a directory on the desktop using your name

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Chm3831 Lab 1 Practise Monday Group 14h30 February 28 2022 Note Create A Directory On The Desktop Using Your Name 1 (71.03 KiB) Viewed 67 times

CHM3831 Lab. #1 (Practise) Monday Group 14h30 February 28, 2022. Note: Create a directory on the desktop using your name. Example: edet_archibong Create a folder called lab_1_February_28_2022 in your folder. All input (.com) and output (.log) files must be saved in lab_1_February_28_2022. The calculations below should be done at the B3LYP/6-31G level. Ionization energies of hydroxypyridine. 1. Optimize (no frequency calculations) all possible structures of hydroxypyridine isomers. 2. Using the most stable optimized structure of hydroxypyridine in step (1), do a single point energy calculation on the corresponding hydroxypyridine cation. 3. Starting from the optimized structures obtained in step (1) respectively, optimize (no frequency calculations) different structures of hydroxypyridine cation. 4. Report the following: (a) Write down the expression for calculating ionization energy (b) Calculate the vertical ionization energy of hydroxypyridine. (c) Calculate the adiabatic ionization energy of hydroxypyridine. (d) Compare the results obtained in 4(a) and 4(b) with literature values. (e) Work out the number of basis functions used for the calculations.