Supplementary Information: Revealing the physical processes that occur when liquid water is ionized

Supplementary Information: Revealing the physical processes that occur when liquid water is ionized

Jessica A. Martinez B., Lukas Paetow, Johannes Tölle, Xuecheng Shao, Pablo Ramos, Johannes Neugebauer, and Michele Pavanello

• BO_results.ipynb

Jupyter Notebook containing the Ionization Potentials and spectrum for Born Oppenheimer (BO) geometries. 

• PI_results.ipynb

Jupyter Notebook containing the Ionization Potentials and Spectrum for Path Integral (PI) geometries. 

• GeometricCorrelations.ipynb

Jupyter Notebook containing the code for the Linear Regression among geometrical features and IP contributions for both BO and PI geometries. 

• Results folder

All the text files contain the several energies used to calculate the IP of liquid water.

• h-vv10 folder

A folder containing two Jupyter Notebooks to obtain CCSD(T) and rvv10 Densities of a Cation-Neutral dimer system.