Published June 23, 2021
| Version v1
Software
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ORCA Sulfur L-edge Source Files
Description
ORCA input files for calculations found in the paper "X-ray Induced Fragmentation of Protonated Cystine".
CONTENTS
- Input file for geometry optimization of protonated Cystine molecule
- Fully optimized geometry
- Input file for DFT/ROCIS calculation to simulate S L-edge
Files
Input_files.zip
Files
(2.5 kB)
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