In this directory the raw data for the pressure-dependent IR-caclulations from chapter 5_1 are stored. The Cyanide directoy contains the raw data for 
and TMAO the data for TMAO.

Tree:
1 .Molecule (TMAO or Cyanide)
2. Lot (Lot, basisset, Chi and charge model)
3. Solvation method (EQ, M1, M2)
4. Files energy.csv (free energy), myex.csv (exccess chemical potential, intranergy.csv (intramolecular energy), frequenzenfit.csv (frequencies)
5. Distortions_plots (All energytype vs distortion plots for all methods)

For TMAO the modes have the following relation:
mode 10 -> CH3-def-high
mode 11 -> CH3-def-middle
mode 17 -> CH3-def-low
mode 25 -> NO stretch mode