DOI: 10.5061/dryad.gmsbcc2zd
title: Data from: How the choice of exchange correlation functional affects DFT-based simulations of the hydrated electron

description: Hydrated electrons are anionic species that are formed when an excess
 electron is introduced into liquid water. Building an understanding of how
 hydrated electrons behave in solution has been a long-standing effort of
 simulation methods, of which density functional theory (DFT) has come to
 the fore in recent years. The ability of DFT to model the reactive
 chemistry of hydrated electrons is an attractive advantage over
 semi-classical methodologies; however, relatively few density functional
 approximations (DFAs) have been used for the hydrated electron simulations
 presented in the literature. Here, we simulate hydrated electron systems
 using a series of exchange-correlation (XC) functionals spanning
 Jacob's Ladder. We calculate a variety of experimental and other
 observables of the hydrated electron and compare the functional dependence
 for each quantity. We find that the formation of a stable, localized
 hydrated electron is not necessarily limited to hybrid XC functionals, and
 that some hybrid functionals produce delocalized hydrated electrons or
 even unphysically react with the surrounding water. We further
 characterize how different DFAs impact the solvent structure and predicted
 spectroscopy of the hydrated electron, considering several methods for
 calculating the hydrated electron's absorption spectrum for best
 comparison between structures generated using different density
 functionals. None of the dozen or so DFAs that we investigated are able to
 correctly predict the hydrated electron's spectroscopy, vertical
 detachment energy or molar solvation volume.
description: # Data from: How the choice of exchange correlation functional affects
 DFT-based simulations of the hydrated electron
 [https://doi.org/10.5061/dryad.gmsbcc2zd](https://doi.org/10.5061/dryad.gmsbcc2zd) ## Description of the data and file structure Data repository for "How the Choice of Exchange Correlation Functional Affects DFT-Based Simulations of the Hydrated Electron" by W.R.B, X.L, and B.J.S. Each file is an XYZ file for the equilibrated regime of *ab initio* molecular dynamics simulations of the DFT-based hydrated electron using several different exchange-correlation functionals. The electron center of mass calculated from the spin density of the excess charge is included as a Zn atom in each frame. Trajectory files are included only for those functionals that produced localized hydrated electrons.  * lda_spin_eqb.xyz: xyz trajectory file with the LDA hydrated electron center of mass (from spin density) as a Zn atom - lda025_spin_eqb.xyz: xyz trajectory file with the LDAh(25% HF) hydrated electron center of mass (from spin density) as a Zn atom - pb025_spin_eqb.xyz: xyz trajectory file with the PBEh(25% HF) hydrated electron center of mass (from spin density) as a Zn atom - pb040_spin.xyz: xyz trajectory file with the PBEh(40% HF) hydrated electron center of mass (from spin density) as a Zn atom - r2sc025_spin_eqb.xyz: xyz trajectory file with the R2SCANh(25% HF) hydrated electron center of mass (from spin density) as a Zn atom - r2sc050_spin_eqb.xyz: xyz trajectory file with the R2SCANh(50% HF) hydrated electron center of mass (from spin density) as a Zn atom