Published May 15, 2026 | Version v1
Dataset Open

Mapping Proton-Coupled Electron Transfer with Real Space Coordinates

Authors/Creators

  • 1. ROR icon Technical University of Darmstadt
  • 2. EDMO icon ETH Zürich
  • 3. ROR icon Pennsylvania State University
  • 4. Technische Universität Darmstadt Fachbereich Chemie

Description


= Dataset for Mapping Proton-Coupled Electron Transfer with Real Space Coordinates

There is a dedicated directory for each studied system:
 - phenol_phenoxy
 - indol_indolyl
 - toluene_tolyl

Every directory contains the nuclear coordinates for PCET process in real-space:
 - ET_coordinate.molden
 - H_coordinate.molden
 - sum.molden
 - difference.molden

Collected raw data from the CASSCF/QD-NEVPT2 scan
 - scan.txt

Wolfram Mathematica script for plotting the 2D surfaces:
 - scan.nb

Input file for CASSCF/QD-NEVPT2 calculation with ORCA software:
 - cas3,4.inp

Files

dataset.zip

Files (1.7 MB)

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md5:bc7ab3644ba14a9a24564730a865ec6f
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Additional details

Funding

Deutsche Forschungsgemeinschaft
CRC 1633 510228793