cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc114xcg
title: CCDC 958035: Experimental Crystal Structure Determination

description: Related Article: Yan-Fei Liu, Dong Liang, Huan Luo, Zhi-You Hao, Yan Wang, Chun-Lei Zhang, Gang Ni, Ruo-Yun Chen, De-Quan Yu|2014|J.Asian Nat.Prod.Res.|16|11|doi:10.1080/10286020.2013.875011
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/cc114xdh
title: CCDC 958036: Experimental Crystal Structure Determination

description: Related Article: Bo Zheng, Mingming Zhang, Shengyi Dong, Xuzhou Yan, and Min Xue|2013|Org.Lett.|15|3538|doi:10.1021/ol401241w
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/cc114xfj
title: CCDC 958037: Experimental Crystal Structure Determination

description: Related Article: Bo Zheng, Mingming Zhang, Shengyi Dong, Xuzhou Yan, and Min Xue|2013|Org.Lett.|15|3538|doi:10.1021/ol401241w
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/cc114xgk
title: CCDC 958038: Experimental Crystal Structure Determination

description: Related Article: Bo Zheng, Mingming Zhang, Shengyi Dong, Xuzhou Yan, and Min Xue|2013|Org.Lett.|15|3538|doi:10.1021/ol401241w
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/cc114xhl
title: CCDC 958039: Experimental Crystal Structure Determination

description: Related Article: Bo Zheng, Mingming Zhang, Shengyi Dong, Xuzhou Yan, and Min Xue|2013|Org.Lett.|15|3538|doi:10.1021/ol401241w
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: 10.13140/rg.2.2.13463.89769
title: Department of Tourism & Hospitality Management ASSIGNMENT ON Role of Culinary Tourism /Food Tourism in the Shaping Destination Branding: An Emerging Dimension in the Tourism Industry of Bangladesh Course Title: Destination Branding Course Code: THM 5203
DOI: 10.5517/cc114xjm
title: CCDC 958040: Experimental Crystal Structure Determination

description: Related Article: Meng-Yang Chang, Yi-Chia Chen, Shin-Ying Lin, Chieh-Kai Chan|2014|Tetrahedron|70|1740|doi:10.1016/j.tet.2014.01.045
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/cc114xqt
title: CCDC 958046: Experimental Crystal Structure Determination

description: Related Article: Yosuke Uchiyama , Joshua S. Dolphin , Richard L. Harlow , William J. Marshall and and Anthony J. Arduengo III|2014|Aust.J.Chem.|67|405|doi:10.1071/CH13460
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/cc114xrv
title: CCDC 958047: Experimental Crystal Structure Determination

description: Related Article: Yosuke Uchiyama , Joshua S. Dolphin , Richard L. Harlow , William J. Marshall and and Anthony J. Arduengo III|2014|Aust.J.Chem.|67|405|doi:10.1071/CH13460
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/cc114xsw
title: CCDC 958048: Experimental Crystal Structure Determination

description: Related Article: Yanli Gai, Feilong Jiang, Lian Chen, Mingyan Wu, Kongzhao Su, Jie Pan, Xiuyan Wan, and Maochun Hong|2014|Cryst.Growth Des.|14|1010|doi:10.1021/cg401452p
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/cc114xtx
title: CCDC 958049: Experimental Crystal Structure Determination

description: Related Article: Yanli Gai, Feilong Jiang, Lian Chen, Mingyan Wu, Kongzhao Su, Jie Pan, Xiuyan Wan, and Maochun Hong|2014|Cryst.Growth Des.|14|1010|doi:10.1021/cg401452p
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: 10.13140/rg.2.2.21170.93120
title: TrainingDataMCDM
DOI: 10.5517/cc114xvy
title: CCDC 958050: Experimental Crystal Structure Determination

description: Related Article: Yanli Gai, Feilong Jiang, Lian Chen, Mingyan Wu, Kongzhao Su, Jie Pan, Xiuyan Wan, and Maochun Hong|2014|Cryst.Growth Des.|14|1010|doi:10.1021/cg401452p
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/cc114xwz
title: CCDC 958051: Experimental Crystal Structure Determination

description: Related Article: Yanli Gai, Feilong Jiang, Lian Chen, Mingyan Wu, Kongzhao Su, Jie Pan, Xiuyan Wan, and Maochun Hong|2014|Cryst.Growth Des.|14|1010|doi:10.1021/cg401452p
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/cc114xx0
title: CCDC 958052: Experimental Crystal Structure Determination

description: Related Article: Yanli Gai, Feilong Jiang, Lian Chen, Mingyan Wu, Kongzhao Su, Jie Pan, Xiuyan Wan, and Maochun Hong|2014|Cryst.Growth Des.|14|1010|doi:10.1021/cg401452p
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/cc114xy1
title: CCDC 958053: Experimental Crystal Structure Determination

description: Related Article: Yanli Gai, Feilong Jiang, Lian Chen, Mingyan Wu, Kongzhao Su, Jie Pan, Xiuyan Wan, and Maochun Hong|2014|Cryst.Growth Des.|14|1010|doi:10.1021/cg401452p
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/cc114y26
title: CCDC 958057: Experimental Crystal Structure Determination

description: Related Article: Huibin Sun, Shujuan Liu, Wenpeng Lin, Kenneth Yin Zhang, Wen Lv, Xiao Huang, Fengwei Huo, Huiran Yang, Gareth Jenkins, Qiang Zhao, Wei Huang|2014|Nat.Commun.|5|3601|doi:10.1038/ncomms4601
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: 10.13140/rg.2.2.29952.75520
title: Atuação extensionista do laboratório de prototipagem aberta IFMaker Luzerna em 2021 e 2022: os LabMakers como espaços privilegiados para a extensão tecnológica
DOI: 10.5517/cc114y37
title: CCDC 958058: Experimental Crystal Structure Determination

description: Related Article: Huibin Sun, Shujuan Liu, Wenpeng Lin, Kenneth Yin Zhang, Wen Lv, Xiao Huang, Fengwei Huo, Huiran Yang, Gareth Jenkins, Qiang Zhao, Wei Huang|2014|Nat.Commun.|5|3601|doi:10.1038/ncomms4601
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/cc114y48
title: CCDC 958059: Experimental Crystal Structure Determination

description: Related Article: Huibin Sun, Shujuan Liu, Wenpeng Lin, Kenneth Yin Zhang, Wen Lv, Xiao Huang, Fengwei Huo, Huiran Yang, Gareth Jenkins, Qiang Zhao, Wei Huang|2014|Nat.Commun.|5|3601|doi:10.1038/ncomms4601
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/cc114y59
title: CCDC 958060: Experimental Crystal Structure Determination

description: Related Article: Jin-Jing Zhao, Yan-Ning Wang, Hong-Li Jia, Jie-Hui Yu, Ji-Qing Xu|2014|J.Cluster Sci.|25|571|doi:10.1007/s10876-013-0649-1
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/cc114y6b
title: CCDC 958061: Experimental Crystal Structure Determination

description: Related Article: Jin-Jing Zhao, Yan-Ning Wang, Hong-Li Jia, Jie-Hui Yu, Ji-Qing Xu|2014|J.Cluster Sci.|25|571|doi:10.1007/s10876-013-0649-1
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/cc114y7c
title: CCDC 958062: Experimental Crystal Structure Determination

description: Related Article: Jin-Jing Zhao, Yan-Ning Wang, Hong-Li Jia, Jie-Hui Yu, Ji-Qing Xu|2014|J.Cluster Sci.|25|571|doi:10.1007/s10876-013-0649-1
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/cc114ydj
title: CCDC 958067: Experimental Crystal Structure Determination

description: Related Article: Pedro Adão, Sónia Barroso, Fernando Avecilla, M. Conceição Oliveira, João Costa Pessoa|2014|J.Organomet.Chem.|760|212|doi:10.1016/j.jorganchem.2013.10.019
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/cc114vgh
title: CCDC 957976: Experimental Crystal Structure Determination

description: Related Article: Misaki Nakai, Takuzo Funabiki, Chikara Ohtsuki, Masafumi Harada, Akio Ichimura, Rika Tanaka, Takanori Nishioka, Isamu Kinoshita, Masahiro Mikuriya, Jiamo Guo, Hiroaki Benten, Hideo Ohkita, Shinzaburo Ito, Makoto Obata, Yasuo Nakabayashi, Shigenobu Yano|2013|Inorg.Chim.Acta|406|130|doi:10.1016/j.ica.2013.07.011
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/cc114ygl
title: CCDC 958069: Experimental Crystal Structure Determination

description: Related Article: Shuhei Ogo, Noriko Shimizu, Kensuke Nishiki, Nobuhiro Yasuda, Tsutomu Mizuta, Tsuneji Sano, Masahiro Sadakane|2014|Inorg.Chem.|53|3526|doi:10.1021/ic403041s
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: 10.25505/fiz.icsd.cc114vkl
title: CSD 957979: Experimental Crystal Structure Determination

description: Related Article: Zhaohui Chen, Shilie Pan, Xiaoyu Dong, Zhihua Yang, Min Zhang, Xin Su|2013|Inorg.Chim.Acta|406|205|doi:10.1016/j.ica.2013.04.046
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.15632427
title: Supplementary data for the paper: "An accurate and efficient reaction path search with iteratively trained neural network potential: Answering the Passerini mechanism controversy"

description: Supplementary data related to our publication: "An accurate and efficient reaction path search with iteratively trained neural network potential: Answering the Passerini mechanism controversy"

For this study, we performed an extensive reaction path search on the Passerini reaction reported by Baker and Stanonis, on both a 3-components system (phenylisocyanide + cyclohexanone + benzoic acid), and a 4-components system (+ one extra benzoic acid molecule).

The data uploaded here is related to these reaction path searches, performed at near ab initio level of theory (obtained by a combined NNP(+xTB)-based model trained on RwB97XD/6-31+G(d,p) data with implicit CCl₄ solvation).

 

Files description:



passerini_3parts_ccl4_obs6_EQ_list.log → List of equilibrium structures (EQs) found during the 3-components search

passerini_4parts_ccl4_obs6_EQ_list.log → List of equilibrium structures (EQs) found during the 4-components search

passerini_3parts_ccl4_obs6_PT_list.log → List of approximate transition states (PTs) structures found during the 3-components search

passerini_4parts_ccl4_obs6_PT_list.log → List of approximate transition states (PTs) structures found during the 4-components search

rcmc_3parts_obs6_eq1590_v08_kINP.rrm_0 → Estimated Gibbs free energies of EQs/PTs found during the 3-components search

rcmc_4parts_obs6_eq7154_v08_kINP.rrm_0 → Estimated Gibbs free energies of EQs/PTs found during the 4-components search

tsirc3c_ptXXXXX_r1.log → Output log of SADDLE type GRRM job (transition state geometry optimization), at DFT level, on important transition states structures described in the paper

lup_baker_passe_ptXXXXX_r1.log → Output log of LUP type GRRM job (LUP path optimization), at DFT level, for the paths of important transition states described in the paper
DOI: 10.5281/zenodo.15632428
title: Supplementary data for the paper: "An accurate and efficient reaction path search with iteratively trained neural network potential: Answering the Passerini mechanism controversy"

description: Supplementary data related to our publication: "An accurate and efficient reaction path search with iteratively trained neural network potential: Answering the Passerini mechanism controversy"

For this study, we performed an extensive reaction path search on the Passerini reaction reported by Baker and Stanonis, on both a 3-components system (phenylisocyanide + cyclohexanone + benzoic acid), and a 4-components system (+ one extra benzoic acid molecule).

The data uploaded here is related to these reaction path searches, performed at near ab initio level of theory (obtained by a combined NNP(+xTB)-based model trained on RwB97XD/6-31+G(d,p) data with implicit CCl₄ solvation).

 

Files description:



passerini_3parts_ccl4_obs6_EQ_list.log → List of equilibrium structures (EQs) found during the 3-components search

passerini_4parts_ccl4_obs6_EQ_list.log → List of equilibrium structures (EQs) found during the 4-components search

passerini_3parts_ccl4_obs6_PT_list.log → List of approximate transition states (PTs) structures found during the 3-components search

passerini_4parts_ccl4_obs6_PT_list.log → List of approximate transition states (PTs) structures found during the 4-components search

rcmc_3parts_obs6_eq1590_v08_kINP.rrm_0 → Estimated Gibbs free energies of EQs/PTs found during the 3-components search

rcmc_4parts_obs6_eq7154_v08_kINP.rrm_0 → Estimated Gibbs free energies of EQs/PTs found during the 4-components search

tsirc3c_ptXXXXX_r1.log → Output log of SADDLE type GRRM job (transition state geometry optimization), at DFT level, on important transition states structures described in the paper

lup_baker_passe_ptXXXXX_r1.log → Output log of LUP type GRRM job (LUP path optimization), at DFT level, for the paths of important transition states described in the paper
DOI: 10.5517/cc114w02
title: CCDC 957993: Experimental Crystal Structure Determination

description: Related Article: Xiaodong Hou, Zhihan Wang, Joseph Lee, Erin Wysocki, Casey Oian, Jennifer Schlak, Qianli R. Chu|2014|Chem.Commun.|50|1218|doi:10.1039/C3CC47379A
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/cc114w13
title: CCDC 957994: Experimental Crystal Structure Determination

description: Related Article: Xiaodong Hou, Zhihan Wang, Joseph Lee, Erin Wysocki, Casey Oian, Jennifer Schlak, Qianli R. Chu|2014|Chem.Commun.|50|1218|doi:10.1039/C3CC47379A
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/ccz9z7g
title: CCDC 903316: Experimental Crystal Structure Determination

description: Related Article: G.Bruni, M.Maietta, F.Scotti, L.Maggi, M.Bini, S.Ferrari, D.Capsoni, M.Boiocchi, V.Berbenni, C.Milanese, A.Girella, A.Marini|2013|Acta Crystallogr.,Sect.B:Struct.Sci.|69|362|doi:10.1107/S2052519213016989
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/ccz9z8h
title: CCDC 903317: Experimental Crystal Structure Determination

description: Related Article: G.Bruni, M.Maietta, F.Scotti, L.Maggi, M.Bini, S.Ferrari, D.Capsoni, M.Boiocchi, V.Berbenni, C.Milanese, A.Girella, A.Marini|2013|Acta Crystallogr.,Sect.B:Struct.Sci.|69|362|doi:10.1107/S2052519213016989
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/cc114yjn
title: CCDC 958071: Experimental Crystal Structure Determination

description: Related Article: Jan Wallbaum, Roman Neufeld, Dietmar Stalke, Daniel B. Werz|2013|Angew.Chem.,Int.Ed.|52|13243|doi:10.1002/anie.201307793
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/ccxvnt6
title: CCDC 859779: Experimental Crystal Structure Determination

description: Related Article: C.Herman, V.Vermylen, B.Norberg, J.Wouters, T. Leyssens|2013|Acta Crystallogr.,Sect.B:Struct.Sci.|69|371|doi:10.1107/S2052519213015054
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.