Supplementary Materials
This PDF file includes:
- Photoelectron spectra of the NaNO3 solution
- Calculated CO32− IPs for different simulation trajectories
- IPs of solvated ions
- Finite-size effects
- fig. S1. Photoelectron spectra of a 1.0 M NaNO3 solution measured by the liquid-jet technique.
- fig. S2. Radial distribution functions of water molecules computed for CO32− solutions generated using PBE at 380 K (black) and 400 K (red) and using PBE0 at 380 K (blue).
- fig. S3. Radial distribution functions of carbon-water oxygen and carbon-water hydrogen computed for CO32− solutions generated using PBE at 380 K (black) and 400 K (red) and using PBE0 at 380 K (blue).
- fig. S4. DOS computed with DFT and the PBE functional for CO32− solutions generated with PBE at 400 K (red), PBE at 380 K (blue), and PBE0 at 380 K (green).
- table S1. IPs (eV) of selected solvated ions computed using DFT with RSH and sc-hybrid density functionals, compared with PE liquid-jet measurements.
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