This directory contains the supplementary information for chapter 4.2 (EPR Parameter calculations in solution).
Two subdirectories exit, one for the unprotonated HMI and the other one for the protonated HHMI.

In the HMI directory:

- A_iso_hbonds_torsion directory:
	- Contains the raw data for the plots in 4.2.2, 4.2.3 and 4.2.4 
	  (Calculations with revPBE0-D3/def2-TZVPP in CPCM and EC-RISM and DLPNO-CCSD/def2-TZVPP/EC-RISM )
	- The first column is the structure, the second column the A(iso)/MHz on N, the third coulmn the A(iso)/MHz on O, the fourth coulmn the number of H-bonds formed for the N-O moiety, and the fifth coulmn the out-of-plane movement dihedral

- AIMD structures contain the raw structures, the vertical desolvated ones and the structures with the second solvation shell

- CPCM_optimized structures directory:
	- XYZ files of optimized structures with different level of theories and solvent models

- g_A_tensors
	- contains csv files with g and A tensors calculated with revPBE0-D3/def2-TZVPP with CPCM and EC-RISM solvation and
	  DLPNO-CCSD/def2-TZVPP caclulations
	- Raw data for chapter 4.2.6
- Spectra
	- CSV files of simulated W-Spectra. 