Specific Ion Effects on Ion Transport in Charged Polymer Membranes: Simulated Raman Spectra from Density Functional Theory

This dataset contains output files from Gaussian DFT simulations performed with the freq=raman keyword, using the B3LYP functional and Def2TZVP basis set. Each zipped folder beginning with "MOETMA_replicate_" includes eight simulation output files. These correspond to four gas-phase simulations of systems containing a MOETMA dimer with anions (fluoride, chloride, bromide, or iodide) and four solvent-phase simulations of the same systems, modeled using an implicit solvent (the Integral Equation Formalism Polarizable Continuum Model). There are seven total replicates, each initiated from a different starting geometry, corresponding to the seven folders. Similarly, each zipped folder beginning with "SPM_replicate_" includes eight simulation output files. These correspond to four gas-phase simulations of systems containing an SPM dimer with cations (lithium, sodium, potassium, or cesium) and four solvent-phase simulations of the same systems, again using an implicit solvent model. As with the anion systems, there are seven total replicates, each based on a distinct initial geometry.