ORCA Sulfur L-edge Source Files

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

Bibliographic Details
Main Author: Svensson, Pamela H.W.
Format: Article in Journal/Newspaper
Language:unknown
Published: Zenodo 2021
Subjects:
DFT
ROCIS
ORCA
X-ray
Induced
Fragmentation
Protonated
Cystine
L-edge
Orca
Online Access:https://dx.doi.org/10.5281/zenodo.5018347
https://zenodo.org/record/5018347
id ftdatacite:10.5281/zenodo.5018347
record_format openpolar
spelling ftdatacite:10.5281/zenodo.5018347 2023-05-15T17:52:57+02:00 ORCA Sulfur L-edge Source Files Svensson, Pamela H.W. 2021 https://dx.doi.org/10.5281/zenodo.5018347 https://zenodo.org/record/5018347 unknown Zenodo https://dx.doi.org/10.5281/zenodo.5018348 Open Access Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 info:eu-repo/semantics/openAccess CC-BY DFT ROCIS ORCA X-ray Induced Fragmentation Protonated Cystine L-edge Software SoftwareSourceCode article 2021 ftdatacite https://doi.org/10.5281/zenodo.5018347 https://doi.org/10.5281/zenodo.5018348 2021-11-05T12:55:41Z 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 Article in Journal/Newspaper Orca DataCite Metadata Store (German National Library of Science and Technology)
institution Open Polar
collection DataCite Metadata Store (German National Library of Science and Technology)
op_collection_id ftdatacite
language unknown
topic DFT
ROCIS
ORCA
X-ray
Induced
Fragmentation
Protonated
Cystine
L-edge
spellingShingle DFT
ROCIS
ORCA
X-ray
Induced
Fragmentation
Protonated
Cystine
L-edge
Svensson, Pamela H.W.
ORCA Sulfur L-edge Source Files
topic_facet DFT
ROCIS
ORCA
X-ray
Induced
Fragmentation
Protonated
Cystine
L-edge
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
format Article in Journal/Newspaper
author Svensson, Pamela H.W.
author_facet Svensson, Pamela H.W.
author_sort Svensson, Pamela H.W.
title ORCA Sulfur L-edge Source Files
title_short ORCA Sulfur L-edge Source Files
title_full ORCA Sulfur L-edge Source Files
title_fullStr ORCA Sulfur L-edge Source Files
title_full_unstemmed ORCA Sulfur L-edge Source Files
title_sort orca sulfur l-edge source files
publisher Zenodo
publishDate 2021
url https://dx.doi.org/10.5281/zenodo.5018347
https://zenodo.org/record/5018347
genre Orca
genre_facet Orca
op_relation https://dx.doi.org/10.5281/zenodo.5018348
op_rights Open Access
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
cc-by-4.0
info:eu-repo/semantics/openAccess
op_rightsnorm CC-BY
op_doi https://doi.org/10.5281/zenodo.5018347
https://doi.org/10.5281/zenodo.5018348
_version_ 1766160704897810432

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