cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.7466927
title: Klosterneuburg, Stiftsbibl., Cod. 48 - Ground Truth: Initial Release

description: This is ground truth for the vast collection of sermons of Nikolaus von Dinkelsbühl (ca. 1360 to 17th March 1433), translated and reorganised by a German redactor, from the 15th century has never been edited until now. It consists of 361 folios of parchment and paper. The text speaks about various topics such as fasting and other religious practices. Being one of the leading intellectuals of his time, Nikolaus von Dinkelsbühl also contributed to the development of the University of Vienna. The manuscript was probably produced in the vicinity of Klosterneuburg in Austria and is still kept there today (Shelfmark: Cod. 48). Data collection and ground truth creation: The edition at hand was produced by an international team of researchers from various fields in the context of the Vienna HTR Winter School 2022 with the help of Transkribus Expert Client. We uploaded the images of the manuscript into the Transkribus platform, applied the line recognition tool and manually copied the transcribed text lines into the recognised line boxes. Various models were trained with the ground truth (20% of the entire codex) created by the team. Images of the Klosterneuburg, Augustiner-Chorherrenstift, Cod. 48 are available at: https://manuscripta.at/diglit/AT5000-48/0001
DOI: 10.5281/zenodo.7466928
title: Klosterneuburg, Stiftsbibl., Cod. 48 - Ground Truth: Initial Release

description: This is ground truth for the vast collection of sermons of Nikolaus von Dinkelsbühl (ca. 1360 to 17th March 1433), translated and reorganised by a German redactor, from the 15th century has never been edited until now. It consists of 361 folios of parchment and paper. The text speaks about various topics such as fasting and other religious practices. Being one of the leading intellectuals of his time, Nikolaus von Dinkelsbühl also contributed to the development of the University of Vienna. The manuscript was probably produced in the vicinity of Klosterneuburg in Austria and is still kept there today (Shelfmark: Cod. 48). Data collection and ground truth creation: The edition at hand was produced by an international team of researchers from various fields in the context of the Vienna HTR Winter School 2022 with the help of Transkribus Expert Client. We uploaded the images of the manuscript into the Transkribus platform, applied the line recognition tool and manually copied the transcribed text lines into the recognised line boxes. Various models were trained with the ground truth (20% of the entire codex) created by the team. Images of the Klosterneuburg, Augustiner-Chorherrenstift, Cod. 48 are available at: https://manuscripta.at/diglit/AT5000-48/0001
DOI: 10.25505/fiz.icsd.cc2992j7
title: CSD 2123888: Experimental Crystal Structure Determination

description: Related Article: Rylan J. Terry, Daniel Vinton, Colin D. McMillen, Xiangfeng Chen, Lin Zhu, Joseph W. Kolis|2022|J.Alloys Compd.|909|164634|doi:10.1016/j.jallcom.2022.164634
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: 10.25505/fiz.icsd.cc2992k8
title: CSD 2123889: Experimental Crystal Structure Determination

description: Related Article: Rylan J. Terry, Daniel Vinton, Colin D. McMillen, Xiangfeng Chen, Lin Zhu, Joseph W. Kolis|2022|J.Alloys Compd.|909|164634|doi:10.1016/j.jallcom.2022.164634
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: 10.25505/fiz.icsd.cc2992l9
title: CSD 2123890: Experimental Crystal Structure Determination

description: Related Article: Rylan J. Terry, Daniel Vinton, Colin D. McMillen, Xiangfeng Chen, Lin Zhu, Joseph W. Kolis|2022|J.Alloys Compd.|909|164634|doi:10.1016/j.jallcom.2022.164634
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: 10.25505/fiz.icsd.cc2992mb
title: CSD 2123891: Experimental Crystal Structure Determination

description: Related Article: Rylan J. Terry, Daniel Vinton, Colin D. McMillen, Xiangfeng Chen, Lin Zhu, Joseph W. Kolis|2022|J.Alloys Compd.|909|164634|doi:10.1016/j.jallcom.2022.164634
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: 10.25505/fiz.icsd.cc2992nc
title: CSD 2123892: Experimental Crystal Structure Determination

description: Related Article: Rylan J. Terry, Daniel Vinton, Colin D. McMillen, Xiangfeng Chen, Lin Zhu, Joseph W. Kolis|2022|J.Alloys Compd.|909|164634|doi:10.1016/j.jallcom.2022.164634
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: 10.25505/fiz.icsd.cc2992pd
title: CSD 2123893: Experimental Crystal Structure Determination

description: Related Article: Vidyanshu Mishra, Dundappa Mumbaraddi, Abishek K. Iyer, Wenlong Yin, Arthur Mar|2022|J.Solid State Chem.|308|122901|doi:10.1016/j.jssc.2022.122901
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: 10.25505/fiz.icsd.cc2914dx
title: CSD 2116258: Experimental Crystal Structure Determination

description: Related Article: Chunxiao Li, Youquan Liu, Wenhao Liu, Juhe Liu, Xianghe Meng, Zheshuai Lin, Jiyong Yao|2021|Inorg.Chem.|60|18634|doi:10.1021/acs.inorgchem.1c03446
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: 10.25505/fiz.icsd.cc288ygz
title: CSD 2093971: Experimental Crystal Structure Determination

description: Related Article: Kai Zhao, Li Yin, Zhihong Ma, Tingxuan Yang, Huidong Tang, Peng Cao, Saifang Huang|2022|Inorg.Chem.|61|1627|doi:10.1021/acs.inorgchem.1c03470
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: 10.5517/ccdc.csd.cc26yqgc
title: CCDC 2054353: Experimental Crystal Structure Determination

description: Related Article: Guang-Tao Xu, Xiao-Yong Chang, Kam-Hung Low, Liang-Liang Wu, Qingyun Wan, Hui-Xing Shu, Wai-Pong To, Jie-Sheng Huang, Chi-Ming Che|2022|Angew.Chem.,Int.Ed.|61|e202200748|doi:10.1002/anie.202200748
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.cc29cqgw
title: CSD 2126428: Experimental Crystal Structure Determination

description: Related Article: Srikanth Balijapelly, Andrew J. Craig, Jeong Bin Cho, Joon I. Jang, Kartik Ghosh, Jennifer A. Aitken, Aleksandr V. Chernatynskiy, Amitava Choudhury|2022|J.Alloys Compd.|900|163392|doi:10.1016/j.jallcom.2021.163392
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: 10.34740/kaggle/dsv/4752867
title: Elon Musk Tweets
DOI: 10.5281/zenodo.7030021
title: Arctic specimens in the NHMO Bird collection 2022

description: All Arctic specimens in the NHMO Bird collection as of August 2022. See Johannessen et al. 2023 "Arctic specimens in the<br> zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)" for further details.
description: {"references": ["Johannessen et al. 2023. Arctic specimens in the zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)"]}
DOI: 10.5281/zenodo.7030022
title: Arctic specimens in the NHMO Bird collection 2022

description: All Arctic specimens in the NHMO Bird collection as of August 2022. See Johannessen et al. 2023 "Arctic specimens in the<br> zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)" for further details.
description: {"references": ["Johannessen et al. 2023. Arctic specimens in the zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)"]}
DOI: 10.5281/zenodo.7429840
title: Arctic specimens in the NHMO Bird collection 2022

description: All Arctic specimens in the NHMO Bird collection as of August 2022. See Johannessen et al. 2023 "Arctic specimens in the<br> zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)" for further details.
description: {"references": ["Johannessen et al. 2023. Arctic specimens in the zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)"]}
DOI: 10.5281/zenodo.7455397
title: Arctic specimens in the NHMO Bird collection 2022

description: All Arctic specimens in the NHMO Bird collection as of August 2022. See Johannessen et al. 2023 "Arctic specimens in the<br> zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)" for further details.
description: {"references": ["Johannessen et al. 2023. Arctic specimens in the zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)"]}
DOI: 10.5281/zenodo.7467062
title: Arctic specimens in the NHMO Bird collection 2022

description: All Arctic specimens in the NHMO Bird collection as of August 2022. See Johannessen et al. 2023 "Arctic specimens in the<br> zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)" for further details.
description: {"references": ["Johannessen et al. 2023. Arctic specimens in the zoological collections at the Natural History Museum, University of Oslo, Norway (NHMO)"]}
DOI: 10.57780/esa-baoae3v
title: Herschel Extragalatic Legacy Project Data Release 1 (HELP DR1)

description: The first Herschel Extragalactic Legacy Project data release (HELP DR1) was made public in October 2021. The sky boundaries for the first data release (DR1) cover 1270 deg*deg defined by the 23 Herschel SPIRE extragalactic survey fields
DOI: 10.6084/m9.figshare.20015635
title: Rydberg states of ZnAr complex

description: <i>Ab initio</i> potential energy curves (PECs) of electronic states of ZnAr complex are calculated up to Rydberg state correlating with the (4s6s)1S0 asymptote of Zn atom. Analysis of various sources of errors of presented calculations is performed including finite basis set size, deficiencies in inclusion of the electron correlation and relativistic effects, and size-inconsistency errors of the multireference second-order perturbation theory. In particular, it is emphasised that the inclusion of the midbond bases substantially improves the convergence rate of the binding energies with respect to the basis set size not only for the van der Waals ground state of ZnAr complex, but also it is the case for the excited states including the Rydberg ones. Wherever it is possible, the comparison with the experimental data and other theoretical results is presented. Properties of the double-well PECs of the Σ Rydberg states are interpreted within the simplified theory, in which, the appearance of the energy barrier and, partially, of the outer well originates from the low-energy scattering of the Rydberg electron on the Ar atom.
DOI: 10.6084/m9.figshare.20015635.v1
title: Rydberg states of ZnAr complex

description: <i>Ab initio</i> potential energy curves (PECs) of electronic states of ZnAr complex are calculated up to Rydberg state correlating with the (4s6s)1S0 asymptote of Zn atom. Analysis of various sources of errors of presented calculations is performed including finite basis set size, deficiencies in inclusion of the electron correlation and relativistic effects, and size-inconsistency errors of the multireference second-order perturbation theory. In particular, it is emphasised that the inclusion of the midbond bases substantially improves the convergence rate of the binding energies with respect to the basis set size not only for the van der Waals ground state of ZnAr complex, but also it is the case for the excited states including the Rydberg ones. Wherever it is possible, the comparison with the experimental data and other theoretical results is presented. Properties of the double-well PECs of the Σ Rydberg states are interpreted within the simplified theory, in which, the appearance of the energy barrier and, partially, of the outer well originates from the low-energy scattering of the Rydberg electron on the Ar atom.
DOI: 10.6084/m9.figshare.19582122
title: Born–Oppenheimer potentials for Π, Δ, and Φ states of the hydrogen molecule

description: We report on accurate variational calculations of the Born–Oppenheimer potential for excited states of the hydrogen molecule with Π,Δ, and Φ symmetries. The obtained potential energy curves reach the relative precision of 10−9 or better along internuclear distances of 0.01–20 au. Calculations rely on the recursive evaluation of two-centre two-electron molecular integrals with exponential functions in arbitrary precision arithmetics. Our results for most of the states are the first-ever reported, and for the previously calculated states constitute an improvement by several orders of magnitude.
DOI: 10.6084/m9.figshare.19582122.v2
title: Born–Oppenheimer potentials for Π, Δ, and Φ states of the hydrogen molecule

description: We report on accurate variational calculations of the Born–Oppenheimer potential for excited states of the hydrogen molecule with Π,Δ, and Φ symmetries. The obtained potential energy curves reach the relative precision of 10−9 or better along internuclear distances of 0.01–20 au. Calculations rely on the recursive evaluation of two-centre two-electron molecular integrals with exponential functions in arbitrary precision arithmetics. Our results for most of the states are the first-ever reported, and for the previously calculated states constitute an improvement by several orders of magnitude.
DOI: 10.6084/m9.figshare.16940344
title: Precise measurement of the D<sub>2</sub> S<sub>1</sub>(0) vibrational transition frequency

description: We report the absolute frequency of the v′=1,N′=2←v″=0,N″=0 vibrational transition in the X1Σ+ electronic ground state of D2. Deuterium molecules in the v″=0,N″=0 state in a molecular beam are excited to v′=1,N′=2 using a narrow-linewidth continuous-wave laser stabilised to an optical frequency comb; a strong static electric field in the excitation region induces a transition dipole moment, greatly enhancing the transition strength. Molecules excited to v′=1,N′=2 are state-selectively ionised using a pulsed ultraviolet laser and mass-selectively detected. Spectra recorded by scanning the infrared laser frequency are fit with a multi-Gaussian model that accounts for the intensities and relative frequencies of all hyperfine components at the static electric field strength used in the measurement. Zero-field absolute transition frequencies were determined from fits of 28 spectra recorded at nine different field strengths. Statistical uncertainty and systematic uncertainties due to the field plate spacing and relative intensities of the hyperfine components comprise the bulk of the overall uncertainty. We determine an absolute S1(0) transition frequency of 94,925,100,487(17) kHz after correcting for the photon recoil and second-order Doppler shifts. This value agrees with other recent experimental measurements and a theoretical prediction, but with a lower fractional uncertainty of only 0.2 ppb.
DOI: 10.6084/m9.figshare.19762500
title: Vibronic mass computation for the <i>EF</i>–<i>GK</i>–<i>H</i> <sup>1</sup>Σ<sub>g</sub><sup>+</sup> manifold of molecular hydrogen

description: A variational procedure is described for the computation of the non-adiabatic mass-correction matrix applicable for multi-dimensional electronic manifolds. The 30-year-old computations of Wolniewicz, Dressler, and their co-workers are appended with the computed vibronic mass-correction functions corresponding to the <i>EF</i>–<i>GK</i>–<i>HH¯</i>–<i>S5</i>–<i>S6</i> 1Σg+ manifold of the hydrogen molecule. Initial results are reported for the vibronic energies. Necessary further improvements and further developments are discussed.
DOI: 10.6084/m9.figshare.16940344.v1
title: Precise measurement of the D<sub>2</sub> S<sub>1</sub>(0) vibrational transition frequency

description: We report the absolute frequency of the v′=1,N′=2←v″=0,N″=0 vibrational transition in the X1Σ+ electronic ground state of D2. Deuterium molecules in the v″=0,N″=0 state in a molecular beam are excited to v′=1,N′=2 using a narrow-linewidth continuous-wave laser stabilised to an optical frequency comb; a strong static electric field in the excitation region induces a transition dipole moment, greatly enhancing the transition strength. Molecules excited to v′=1,N′=2 are state-selectively ionised using a pulsed ultraviolet laser and mass-selectively detected. Spectra recorded by scanning the infrared laser frequency are fit with a multi-Gaussian model that accounts for the intensities and relative frequencies of all hyperfine components at the static electric field strength used in the measurement. Zero-field absolute transition frequencies were determined from fits of 28 spectra recorded at nine different field strengths. Statistical uncertainty and systematic uncertainties due to the field plate spacing and relative intensities of the hyperfine components comprise the bulk of the overall uncertainty. We determine an absolute S1(0) transition frequency of 94,925,100,487(17) kHz after correcting for the photon recoil and second-order Doppler shifts. This value agrees with other recent experimental measurements and a theoretical prediction, but with a lower fractional uncertainty of only 0.2 ppb.
DOI: 10.6084/m9.figshare.19762500.v1
title: Vibronic mass computation for the <i>EF</i>–<i>GK</i>–<i>H</i> <sup>1</sup>Σ<sub>g</sub><sup>+</sup> manifold of molecular hydrogen

description: A variational procedure is described for the computation of the non-adiabatic mass-correction matrix applicable for multi-dimensional electronic manifolds. The 30-year-old computations of Wolniewicz, Dressler, and their co-workers are appended with the computed vibronic mass-correction functions corresponding to the <i>EF</i>–<i>GK</i>–<i>HH¯</i>–<i>S5</i>–<i>S6</i> 1Σg+ manifold of the hydrogen molecule. Initial results are reported for the vibronic energies. Necessary further improvements and further developments are discussed.
DOI: 10.6084/m9.figshare.18319330
title: Performance of Lambda functions in atomic Hartree-Fock calculations

description: Hartree-Fock calculations are performed with quadruple-precision arithmetic for 117 single atoms, from He to Og (<i>Z</i> = 118), using Lambda functions. Lambda functions are typical Laguerre-type basis functions, and are suitable for constructing complete orthonormal system for bound states. Through computation, the performance of Lambda functions are investigated. The number of expansion terms for s-type, p-, d- and f-type symmetries are respectively 150, 149, 148, and 147. The numbers of significant figures of the total energies obtained for Group 18 atoms (He, Ne, Ar, Kr, Xe, Rn, Og) are respectively 30, 30, 30, 23, 20, 17, and 15. For Group 1 atoms (Li, Na, K, Rb, Cs, and Fr), the numbers of significant figures are respectively 30, 28, 22, 17, 14, and 13. High precision results, to 30 digits, can be obtained for atoms from the first to the third period (except Na, Al, Si). For atoms with greater atomic number, however, accuracy was degraded. A much larger expansion is necessary to ensure accuracy when the cusp condition is relevant. Values of the energy, virial ratios, orbital energies, and expectation values of rn (<i>n</i> = 2, 1, −1, −2) are given in the Supplementary Material.
DOI: 10.6084/m9.figshare.18319330.v1
title: Performance of Lambda functions in atomic Hartree-Fock calculations

description: Hartree-Fock calculations are performed with quadruple-precision arithmetic for 117 single atoms, from He to Og (<i>Z</i> = 118), using Lambda functions. Lambda functions are typical Laguerre-type basis functions, and are suitable for constructing complete orthonormal system for bound states. Through computation, the performance of Lambda functions are investigated. The number of expansion terms for s-type, p-, d- and f-type symmetries are respectively 150, 149, 148, and 147. The numbers of significant figures of the total energies obtained for Group 18 atoms (He, Ne, Ar, Kr, Xe, Rn, Og) are respectively 30, 30, 30, 23, 20, 17, and 15. For Group 1 atoms (Li, Na, K, Rb, Cs, and Fr), the numbers of significant figures are respectively 30, 28, 22, 17, 14, and 13. High precision results, to 30 digits, can be obtained for atoms from the first to the third period (except Na, Al, Si). For atoms with greater atomic number, however, accuracy was degraded. A much larger expansion is necessary to ensure accuracy when the cusp condition is relevant. Values of the energy, virial ratios, orbital energies, and expectation values of rn (<i>n</i> = 2, 1, −1, −2) are given in the Supplementary Material.