cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2pc66h
title: CCDC 2483416: Experimental Crystal Structure Determination

description: Related Article: Jan Rosenboom, Leon Teichmeier, Karsten Paul Lüdtke, Jonas Bresien, Axel Schulz|2025|Z.Anorg.Allg.Chem.|651|e202500183|doi:10.1002/zaac.202500183
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pdv32
title: CCDC 2484994: Experimental Crystal Structure Determination

description: Related Article: William P. Wood, Mihails Arhangelskis, Erika Bartůňková, Carlos E. S. Bernardes, A. Daniel Boese, Doris E. Braun, Dejan-Krešimir Bučar, Helena Butkiewicz, Ctirad Červinka, Bartolomeo Civalleri, Nicolas Couvrat, Erik de Ronde, Lorenzo Donà, Martin Dračínský, Dzmitry Firaha, Michal Fulem, Reynaldo Geronia II, Natalia Goncharova, Marlena Gryl, Johannes Hoja, Anna Hoser, Joanna Krzeszczakowska, Alexander List, Ivor Lončarić, Bruno Mladineo, Jonas Nyman, Edgar Olehovics, Mattia Raimondo, Ivo B. Rietveld, Rute I. S. Rodrigues, Luca Russo, Matteo Salvalaglio, Mafalda Sarraguça, Jiří Šnajdr, Vojtěch Štejfa, Guangxu Sun, Paul Tinnemans, Pamela S. Whitfield, Zhuocen Yang, Yizu Zhang, Sarah L. Price|2025|Cryst.Growth Des.|||doi:10.1021/acs.cgd.5c01406
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pdv43
title: CCDC 2484995: Experimental Crystal Structure Determination

description: Related Article: William P. Wood, Mihails Arhangelskis, Erika Bartůňková, Carlos E. S. Bernardes, A. Daniel Boese, Doris E. Braun, Dejan-Krešimir Bučar, Helena Butkiewicz, Ctirad Červinka, Bartolomeo Civalleri, Nicolas Couvrat, Erik de Ronde, Lorenzo Donà, Martin Dračínský, Dzmitry Firaha, Michal Fulem, Reynaldo Geronia II, Natalia Goncharova, Marlena Gryl, Johannes Hoja, Anna Hoser, Joanna Krzeszczakowska, Alexander List, Ivor Lončarić, Bruno Mladineo, Jonas Nyman, Edgar Olehovics, Mattia Raimondo, Ivo B. Rietveld, Rute I. S. Rodrigues, Luca Russo, Matteo Salvalaglio, Mafalda Sarraguça, Jiří Šnajdr, Vojtěch Štejfa, Guangxu Sun, Paul Tinnemans, Pamela S. Whitfield, Zhuocen Yang, Yizu Zhang, Sarah L. Price|2025|Cryst.Growth Des.|||doi:10.1021/acs.cgd.5c01406
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pdv54
title: CCDC 2484996: Experimental Crystal Structure Determination

description: Related Article: William P. Wood, Mihails Arhangelskis, Erika Bartůňková, Carlos E. S. Bernardes, A. Daniel Boese, Doris E. Braun, Dejan-Krešimir Bučar, Helena Butkiewicz, Ctirad Červinka, Bartolomeo Civalleri, Nicolas Couvrat, Erik de Ronde, Lorenzo Donà, Martin Dračínský, Dzmitry Firaha, Michal Fulem, Reynaldo Geronia II, Natalia Goncharova, Marlena Gryl, Johannes Hoja, Anna Hoser, Joanna Krzeszczakowska, Alexander List, Ivor Lončarić, Bruno Mladineo, Jonas Nyman, Edgar Olehovics, Mattia Raimondo, Ivo B. Rietveld, Rute I. S. Rodrigues, Luca Russo, Matteo Salvalaglio, Mafalda Sarraguça, Jiří Šnajdr, Vojtěch Štejfa, Guangxu Sun, Paul Tinnemans, Pamela S. Whitfield, Zhuocen Yang, Yizu Zhang, Sarah L. Price|2025|Cryst.Growth Des.|||doi:10.1021/acs.cgd.5c01406
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ph1z7
title: CCDC 2487129: Experimental Crystal Structure Determination

description: Related Article: William P. Wood, Mihails Arhangelskis, Erika Bartůňková, Carlos E. S. Bernardes, A. Daniel Boese, Doris E. Braun, Dejan-Krešimir Bučar, Helena Butkiewicz, Ctirad Červinka, Bartolomeo Civalleri, Nicolas Couvrat, Erik de Ronde, Lorenzo Donà, Martin Dračínský, Dzmitry Firaha, Michal Fulem, Reynaldo Geronia II, Natalia Goncharova, Marlena Gryl, Johannes Hoja, Anna Hoser, Joanna Krzeszczakowska, Alexander List, Ivor Lončarić, Bruno Mladineo, Jonas Nyman, Edgar Olehovics, Mattia Raimondo, Ivo B. Rietveld, Rute I. S. Rodrigues, Luca Russo, Matteo Salvalaglio, Mafalda Sarraguça, Jiří Šnajdr, Vojtěch Štejfa, Guangxu Sun, Paul Tinnemans, Pamela S. Whitfield, Zhuocen Yang, Yizu Zhang, Sarah L. Price|2025|Cryst.Growth Des.|||doi:10.1021/acs.cgd.5c01406
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pj9zj
title: CCDC 2488338: Experimental Crystal Structure Determination

description: Related Article: Stefanie Maier, Xiaofei Sun, Lisa Zimmermann, Ralf Köppe, Manfred Scheer, Peter W. Roesky|2026|Angew.Chem.,Int.Ed.|65|e20366|doi:10.1002/anie.202520366
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pjb1m
title: CCDC 2488340: Experimental Crystal Structure Determination

description: Related Article: Stefanie Maier, Xiaofei Sun, Lisa Zimmermann, Ralf Köppe, Manfred Scheer, Peter W. Roesky|2026|Angew.Chem.,Int.Ed.|65|e20366|doi:10.1002/anie.202520366
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pjb2n
title: CCDC 2488341: Experimental Crystal Structure Determination

description: Related Article: Stefanie Maier, Xiaofei Sun, Lisa Zimmermann, Ralf Köppe, Manfred Scheer, Peter W. Roesky|2026|Angew.Chem.,Int.Ed.|65|e20366|doi:10.1002/anie.202520366
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pjb3p
title: CCDC 2488342: Experimental Crystal Structure Determination

description: Related Article: Stefanie Maier, Xiaofei Sun, Lisa Zimmermann, Ralf Köppe, Manfred Scheer, Peter W. Roesky|2026|Angew.Chem.,Int.Ed.|65|e20366|doi:10.1002/anie.202520366
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pjb4q
title: CCDC 2488343: Experimental Crystal Structure Determination

description: Related Article: Stefanie Maier, Xiaofei Sun, Lisa Zimmermann, Ralf Köppe, Manfred Scheer, Peter W. Roesky|2026|Angew.Chem.,Int.Ed.|65|e20366|doi:10.1002/anie.202520366
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pjd9y
title: CCDC 2488410: Experimental Crystal Structure Determination

description: Related Article: Heng Jiang, Hongbo Luo, Jing Wu, Hui Liu|2026|J.Mol.Struct.|||doi:10.1016/j.molstruc.2026.145445
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pjdbz
title: CCDC 2488411: Experimental Crystal Structure Determination

description: Related Article: Heng Jiang, Hongbo Luo, Jing Wu, Hui Liu|2026|J.Mol.Struct.|||doi:10.1016/j.molstruc.2026.145445
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pncmc
title: CCDC 2492233: Experimental Crystal Structure Determination

description: Related Article: Huatian Xiong, Jia-Yi Chen, Jing Yang, Jun Li, Feiyang Zhang, Yuanyuan Cai, Rong-Zhen Liao, Licheng Sun, Biaobiao Zhang|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c18855
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pncnd
title: CCDC 2492234: Experimental Crystal Structure Determination

description: Related Article: Huatian Xiong, Jia-Yi Chen, Jing Yang, Jun Li, Feiyang Zhang, Yuanyuan Cai, Rong-Zhen Liao, Licheng Sun, Biaobiao Zhang|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c18855
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2m112t
title: CCDC 2414065: Experimental Crystal Structure Determination

description: Related Article: Huatian Xiong, Jia-Yi Chen, Jing Yang, Jun Li, Feiyang Zhang, Yuanyuan Cai, Rong-Zhen Liao, Licheng Sun, Biaobiao Zhang|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c18855
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pnhjd
title: CCDC 2492354: Experimental Crystal Structure Determination

description: Related Article: Xin-Han Yang, Tian-Ci Jie, Yan-Ping Lu, Shao-Qing Chen, Guang-Yao Ran|2026|Org.Lett.|||doi:10.1021/acs.orglett.5c05011
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ppg0w
title: CCDC 2493268: Experimental Crystal Structure Determination

description: Related Article: Jeewhan Oh, Kurtis M. Carsch, Shao-Liang Zheng, Theodore A. Betley|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c20166
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ppjlj
title: CCDC 2493348: Experimental Crystal Structure Determination

description: Related Article: Hannah E. Hackney, Claude Y. Legault, Hatem M. Titi, Dmytro F. Perepichka|2025|ChemRxiv|||doi:10.26434/chemrxiv-2025-99hwg
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ppsw2
title: CCDC 2493605: Experimental Crystal Structure Determination

description: Related Article: D.L. Galkin, N.V. Kuratieva, A.A. Ulantikov, G.A. Kostin|2026|J.Mol.Struct.|1358||doi:10.1016/j.molstruc.2026.145398
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2nw2zm
title: CCDC 2468901: Experimental Crystal Structure Determination

description: Related Article: Yan Zhou, Chaoyi Jin, Honghui Li, Yue Yang, Jean-François Meunier, Yue Ma, Peng Cheng, Licun Li, Jean-Pascal Sutter|2026|Inorg.Chem.|||doi:10.1021/acs.inorgchem.5c05517
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ppsx3
title: CCDC 2493606: Experimental Crystal Structure Determination

description: Related Article: D.L. Galkin, N.V. Kuratieva, A.A. Ulantikov, G.A. Kostin|2026|J.Mol.Struct.|1358||doi:10.1016/j.molstruc.2026.145398
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2psk9c
title: CCDC 2496253: Experimental Crystal Structure Determination

description: Related Article: Joshua J. W. Roan, Zohaib Siddiqi, Brooks A. Abel|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c18359
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2psv1d
title: CCDC 2496524: Experimental Crystal Structure Determination

description: Related Article: Shuchang Li, Gan Xu, Yong Luo, Zhen Hua Li, Zhenpin Lu|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c20813
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pvzj2
title: CCDC 2498585: Experimental Crystal Structure Determination

description: Related Article: Divakar Chaudhary, Akshay Mina, Sunil Singh, Rakesh K. Saunthwal|2026|Org.Lett.|||doi:10.1021/acs.orglett.5c04917
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pny9m
title: CCDC 2492781: Experimental Crystal Structure Determination

description: Related Article: Yulian Liu, Yiyang Wang, Peijie Zhang, Xiaofan Xu, Sixia Hu, Zewei Quan|2026|Angew.Chem.,Int.Ed.|65|e21709|doi:10.1002/anie.202521709
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2q0wyl
title: CCDC 2503310: Experimental Crystal Structure Determination

description: Related Article: Huan Wang, Hao-Lan Zhang, Yan-Cong Chen, Tao Shang, Ming Liu, Xiao-Han Peng, Ying Liu, Ming-Liang Tong, Fu-Sheng Guo|2026|Inorg.Chem.Front.|||doi:10.1039/d5qi02360b
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2q0wzm
title: CCDC 2503311: Experimental Crystal Structure Determination

description: Related Article: Huan Wang, Hao-Lan Zhang, Yan-Cong Chen, Tao Shang, Ming Liu, Xiao-Han Peng, Ying Liu, Ming-Liang Tong, Fu-Sheng Guo|2026|Inorg.Chem.Front.|||doi:10.1039/d5qi02360b
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2qryhy
title: CCDC 2525461: Experimental Crystal Structure Determination

description: Related Article: Huidong Xie|2026|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.p6hmj8
title: Occurrence Download

description: A dataset containing 11959 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Corydoras davidsandsi, Corydoras areio, Callichthys fabricioi, Corydoras spectabilis, Piabina argentea, Creagrutus pearsoni, Etheostoma brevirostrum, Astyanax villwocki, Etheostoma saludae, Etheostoma tallapoosae, Plesiotrygon iwamae, Corydoras kanei, Crenicichla santosi, Crenicichla pydanielae, Crenicichla pellegrini, Crenicichla stocki, Crenicichla hummelincki, Crenicichla menezesi, Crenicichla isbrueckeri, Crenicichla sveni, Crenicichla virgatula, Crenicichla inpa, Crenicichla punctata, Fundulopanchax lacustris, Cycleptus meridionalis, Fundulopanchax mamfensis, Heterocheirodon jacuiensis, Acinocheirodon melanogramma, Lebiasina uruyensis, Skiotocharax meizon, Roeboides affinis, Roeboides dientonito, Roeboides bouchellei, Triportheus nematurus, Triportheus guentheri, Galeocharax humeralis, Galeocharax knerii, Phenacogaster carteri, Nannocharax gracilis, Pseudecheneis paviei, Pseudecheneis sulcatoides, Schizothorax nepalensis, Pseudohomaloptera vulgaris, Chrysichthys dageti, Gephyrocharax caucanus, Gephyrocharax major, Gephyrocharax martae, Gephyrocharax venezuelae, Leporinus tigrinus, Laemolyta macra, Leporinus ortomaculatus, Leporinus punctatus, Parodon apolinari, Parodon hilarii, Rhytiodus lauzannei, Parodon nasus, Saccodon terminalis, Redigobius macrostoma, Argonectes robertsi, Plagioscion ternetzi, Afurcagobius suppositus, Cobitis vettonica, Rhamphichthys atlanticus, Rhamphichthys drepanium, Rhamphichthys longior, Cynodon meionactis, Tembeassu marauna, Pyrrhulina stoli, Roeboides carti, Hydrolycus armatus, Astroblepus brachycephalus, Astroblepus cirratus, Astroblepus eigenmanni, Astroblepus marmoratus, Astroblepus regani, Astroblepus vaillanti, Astroblepus whymperi, Astroblepus santanderensis, Astroblepus jurubidae, Astroblepus rengifoi, Astroblepus ventralis, Gymnotus sylvius, Apionichthys nattereri, Hypoclinemus mentalis, Achirus novoae, Apionichthys finis, Oligosarcus oligolepis, Oligosarcus macrolepis, Auchenipterus dentatus, Auchenipterus demerarae, Auchenipterus brevior, Auchenipterus ambyiacus, Auchenipterus osteomystax, Auchenipterus britskii, Auchenipterus menezesi, Potamotrygon ocellata, Triplophysa obscura, Pseudophallus mindii, Chirostoma zirahuen, Cetopsis baudoensis)",
 "HasCoordinate is true"
 ]
}

 The dataset includes 11959 records from 172 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0001953-260129131611470/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17617/3.dzmo2k
title: Data Availability to Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding

description: As the Data Availability to Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding, this Dataset contains the essential codes and scripts we used in practice of the letter.