All calculations within this directory were performed with MP2/6-311+G(d,p)//B3LYP/6-311+G(d,p)/EC-RISM(p)
The file intraenergy contains the intramolecular energy 
The file myex contains the unccorected myex
The file pmv contains the pmv_h
The file pmvcor_energy contains the pmv corrected G
The file pmv_fitenergy contains the G resulting from the intragration over vm(p)
The file pmvcor_pop containts the populations based on the pmv corrected G
The file ecrism_thermcorr_energy contains the pmv correct G with additional thermal corrections based on B3LYP/6-311+G(d,p)/PCM calculations
The file ecrism_thermcorr_pop containts the pmv correct populations with additional thermal corrections based on B3LYP/6-311+G(d,p)/PCM calculations
The file ecrism_thermcorr_fit_energy containts the G resulting from the intragration over vm(p) with additional thermal corrections based on B3LYP/6-311+G(d,p)/PCM calculations
The file ecrism_thermcorr_fit_pop containts the populations resulting from the intragration over vm(p) with additional thermal corrections based on B3LYP/6-311+G(d,p)/PCM calculations
The subdirectory structures contains the structures optimized with B3LYP/6-311+G(d,p)/EC-RISM(p)
The subdirectory shifts contains the NMR shifts calculated with direct referencing
The subdirectory shiedling contains the raw shieldings
The assignement of the atoms to the shieldings and chemical shifts can be find in info.docx in the parent directory
