cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.22008/fk2/orktcu/hnhfw1
title: acz.gxf
DOI: 10.22008/fk2/orktcu/hrcjrt
title: em.lin
DOI: 10.22008/fk2/orktcu/ikr743
title: emLIN.exe
DOI: 10.22008/fk2/orktcu/ddsm7a
title: emLIN.zip
DOI: 10.22008/fk2/orktcu/czejhr
title: EM.TXT
DOI: 10.22008/fk2/orktcu/05n6ot
title: mag.gxf
DOI: 10.22008/fk2/orktcu/pkootk
title: mag.gxf
DOI: 10.22008/fk2/orktcu/bdevvp
title: magvg.gxf
DOI: 10.22008/fk2/orktcu/hqnl1z
title: magvg.gxf
DOI: 10.22008/fk2/orktcu/nf9kvr
title: misc.lin
DOI: 10.22008/fk2/orktcu/o9zacc
title: MISC.TXT
DOI: 10.22008/fk2/orktcu/u050bz
title: Projection.txt
DOI: 10.22008/fk2/orktcu/o9tc68
title: readme.txt
DOI: 10.22008/fk2/orktcu/22zjka
title: readme.txt
DOI: 10.22008/fk2/orktcu/ezpasp
title: recem.lin
DOI: 10.22008/fk2/orktcu/7ij9jx
title: RECEM.TXT
DOI: 10.22008/fk2/orktcu/b2czoa
title: recmisc.lin
DOI: 10.22008/fk2/orktcu/2uyz0k
title: RECMISC.TXT
DOI: 10.22008/fk2/orktcu/k9iob8
title: terr.gxf
DOI: 10.22008/fk2/orktcu/8t8j5p
title: terr.gxf
DOI: 10.22008/fk2/orktcu/ikqida
title: x12ampdh.gxf
DOI: 10.22008/fk2/orktcu/ttypva
title: x12ampdh.gxf
DOI: 10.22008/fk2/orktcu/nybhfj
title: x12amp.gxf
DOI: 10.22008/fk2/orktcu/jwczkx
title: x12amp.gxf
DOI: 10.22008/fk2/orktcu
title: AEM Greenland 1997 - Airborne GEOTEM electromagnetic magnetic survey over northern Jameson Land, Central East Greenland

description: The AEM 1997 survey area (size: 5194 km2) covers the northern portion of the Jameson Land basin which is a thick sequence (up to 17 km) of Palaeozoic and Mesozoic continental and marine sediments invaded by a variety of Tertiary sills, dykes and intrusions. Measurements included acquisition of controlled source electromagnetic data (GEOTEM - time domain EM) and total field magnetic data. The survey was collected by Geoterrex-Dighem Ltd. and financed by the Government of Greenland. Survey lines were oriented east-west at 400 metres interval with north-south directed tie-lines spaced at four kilometres interval. The region has a history of both hydrocarbon and mineral exploration, the latter being the focus of this study. The Blyklippen lead-zinc deposit was commercially mined between 1956-1962 by Nordisk Mineselskab A/S and, although small, is one of the few operating mines in Greenlands history. It is situated within the survey area in the Mesters Vig region. Many other mineral occurrences are known. The Malmbjerg porphyry molybdenum deposit is probably the best known prospect in the area is associated with a Tertiary intrusion and is situated west of the geophysical survey block. Two long reconnaissance lines were flown north of the main survey area to gather some geophysical information for future planning. In 1998 selected anomalies were visited in a follow-up study by GEUS, which concluded that most electromagnetic anomalies are found in relation to thick Tertiary sills intruded into black Jurassic shales and are probaly caused by a combination of contact-metamorphosed, graphite-bearing black shales and massive to semi-massive contact-skarn sulphide/magnetite layers found in these sediments.
DOI: 10.5517/ccdc.csd.cc2b5vr4
title: CCDC 2150586: Experimental Crystal Structure Determination

description: Related Article: Pengxin Zhou, Lanlan Deng, Zengtao Han, Xiaolong Zhao, Zhe Zhang, Shuhui Huo|2022|RSC Advances|12|13480|doi:10.1039/D2RA01074G
DOI: 10.6084/m9.figshare.19755274
title: In Italy, North-South differences in student performance are mirrored by differences in polygenic scores for educational attainment.

description: R code and supplementary figures
DOI: 10.6084/m9.figshare.19755274.v1
title: In Italy, North-South differences in student performance are mirrored by differences in polygenic scores for educational attainment.

description: R code and supplementary figures
DOI: 10.17037/data.00002884
title: Screening tools - critical illness - Tanzania

description: Data and supporting documentation for a study to assess the prevalence of critical illness using critical illness scoring tools such as qSOFA and association between the scores and mortality among adult admitted medical patients at a tertiary hospital in Mwanza Tanzania. Additionally to assess the sensitivity, specificity, and positive predictive value of the scoring system on mortality at 30 days post admission.
description: All data were collected on paper and transferred to EPIDATA. The primary outcome was mortality at 30 days. Multiple phone numbers were obtained from each patient who was discharged alive from the hospital in order to verify the patient’s vital status (alive or dead) at 30 days.
DOI: 10.25345/c56w96d32
title: MassIVE MSV000089462 - Loss of immunity-related GTPase GM4951 leads to nonalcoholic fatty liver disease without obesity
title: LUM1_787195: WT mouse liver, pulldown with Flag beads. LUM1_787196: 3xFlag-Gm4951 knock-in mouse liver, pulldown with Flag beads.
DOI: 10.5281/zenodo.6543599
title: Code and source data for the paper: Global warming leads to larger bats with a faster life history pace in the long-lived Bechstein's bat (Myotis bechsteinii)

description: Contains two R scripts necessary to perfom the analysis for the paper "Global warming leads to a faster life history pace in the long-lived Bechstein’s bat (Myotis bechsteinii)" 1st Script (" Script_analysis paper_bodysize_AFR_fecundity_LRS_GAMs_revised": Descriptive statistics, calculation of all GAMs and code for figure 1, 2 and 3 2nd Script (" Script_size specific generation times"): Calculation of reproductive and mortality rates, calculation of generation time and population growth rates (lambda) as well as code for figure 4 and 5 And also .csv files with the data points of all figures.
DOI: 10.5281/zenodo.5878882
title: Code and source data for the paper: Global warming leads to larger bats with a faster life history pace in the long-lived Bechstein's bat (Myotis bechsteinii)

description: Contains two R scripts necessary to perfom the analysis for the paper "Global warming leads to a faster life history pace in the long-lived Bechstein’s bat (Myotis bechsteinii)" 1st Script (" Script_analysis paper_bodysize_AFR_fecundity_LRS_GAMs_revised": Descriptive statistics, calculation of all GAMs and code for figure 1, 2 and 3 2nd Script (" Script_size specific generation times"): Calculation of reproductive and mortality rates, calculation of generation time and population growth rates (lambda) as well as code for figure 4 and 5 And also .csv files with the data points of all figures.
DOI: 10.6084/m9.figshare.19755262
title: Experimental constraint on Ca-rich carbonatite melt-peridotite interaction and implications for lithospheric mantle modification beneath the North China Craton

description: data for Figure 9: Reacting melt compositions used in previously published melt-peridotite reaciton experiments. data for Figure 11: Compositions of clinopyroxene obtained from previously publised melt-peridotite reaction experiments. data for Figure 14: Compositions of clinopyroxene from mantle-derived samples representing the ancient lithospheric mantle of the North China Craton. data for Figure 15: Compositions of clinopyroxene from mantle-derived samples representing the juvenile lithospheric mantle of the North China Craton.
DOI: 10.6084/m9.figshare.19755262.v1
title: Experimental constraint on Ca-rich carbonatite melt-peridotite interaction and implications for lithospheric mantle modification beneath the North China Craton

description: data for Figure 9: Reacting melt compositions used in previously published melt-peridotite reaciton experiments. data for Figure 11: Compositions of clinopyroxene obtained from previously publised melt-peridotite reaction experiments. data for Figure 14: Compositions of clinopyroxene from mantle-derived samples representing the ancient lithospheric mantle of the North China Craton. data for Figure 15: Compositions of clinopyroxene from mantle-derived samples representing the juvenile lithospheric mantle of the North China Craton.
DOI: 10.5517/ccdc.csd.cc28f6db
title: CCDC 2098061: Experimental Crystal Structure Determination

description: Related Article: Sheng-Ze Zhao, Zong-Mei Yu, Chun-Yan Qin, Peng-Yu Xu, Yu-Ting Wang, Yong-Hua Li, Shi Wang|2022|Inorg.Chim.Acta|538|120976|doi:10.1016/j.ica.2022.120976
DOI: 10.5517/ccdc.csd.cc28f6kh
title: CCDC 2098066: Experimental Crystal Structure Determination

description: Related Article: Sheng-Ze Zhao, Zong-Mei Yu, Chun-Yan Qin, Peng-Yu Xu, Yu-Ting Wang, Yong-Hua Li, Shi Wang|2022|Inorg.Chim.Acta|538|120976|doi:10.1016/j.ica.2022.120976
DOI: 10.5517/ccdc.csd.cc28f6hf
title: CCDC 2098064: Experimental Crystal Structure Determination

description: Related Article: Sheng-Ze Zhao, Zong-Mei Yu, Chun-Yan Qin, Peng-Yu Xu, Yu-Ting Wang, Yong-Hua Li, Shi Wang|2022|Inorg.Chim.Acta|538|120976|doi:10.1016/j.ica.2022.120976
DOI: 10.5517/ccdc.csd.cc28f6lj
title: CCDC 2098067: Experimental Crystal Structure Determination

description: Related Article: Sheng-Ze Zhao, Zong-Mei Yu, Chun-Yan Qin, Peng-Yu Xu, Yu-Ting Wang, Yong-Hua Li, Shi Wang|2022|Inorg.Chim.Acta|538|120976|doi:10.1016/j.ica.2022.120976
DOI: 10.5517/ccdc.csd.cc28f6jg
title: CCDC 2098065: Experimental Crystal Structure Determination

description: Related Article: Sheng-Ze Zhao, Zong-Mei Yu, Chun-Yan Qin, Peng-Yu Xu, Yu-Ting Wang, Yong-Hua Li, Shi Wang|2022|Inorg.Chim.Acta|538|120976|doi:10.1016/j.ica.2022.120976
DOI: 10.6084/m9.figshare.19750090
title: GSE183904

description: 48 primary gastric cancer tumor samples, ranging from stages I to IV, distinct histologic subtypes (diffuse and intestinal), molecular subtypes (TCGA), primary tumors to distant (peritoneal) metastases, and matched normal gastric tissues.
DOI: 10.6084/m9.figshare.19750090.v1
title: GSE183904

description: 48 primary gastric cancer tumor samples, ranging from stages I to IV, distinct histologic subtypes (diffuse and intestinal), molecular subtypes (TCGA), primary tumors to distant (peritoneal) metastases, and matched normal gastric tissues.
DOI: 10.11570/22.0028
title: Birdsong in the Afternoon - MANUAL TEST DOI
DOI: 10.6084/m9.figshare.19755328
title: Data.xls

description: the data of 110 cases of childrenhood vitiligo with non-surgical treatment
DOI: 10.6084/m9.figshare.19755328.v1
title: Data.xls

description: the data of 110 cases of childrenhood vitiligo with non-surgical treatment
DOI: 10.22021/bbldntz202204
title: The Linked Open British National Bibliography – Books. 1950/2022-04 – N-Triples
DOI: 10.22021/bbldrdfz202204
title: The Linked Open British National Bibliography – Books. 1950/2022-04 – RDF/XML
DOI: 10.22021/bsldntz202204
title: The Linked Open British National Bibliography – Serials. 1950/2022-04 – N-Triples
DOI: 10.22021/bsldrdfz202204
title: The Linked Open British National Bibliography – Serials. 1950/2022-04 – RDF/XML
DOI: 10.22021/bcldntz202204
title: The Linked Open British National Bibliography – Forthcoming Books. 2022-04 – N-Triples
DOI: 10.6084/m9.figshare.19747660
title: GSE131907

description: 11 tumour, 11 distant normal lung, 10 normal lymph node, and 10 metastatic brain tissue samples were obtained from LUAD patients conserving surgery without prior treatment. 7 metastatic lymph node and 4 lung tumour tissue samples from advanced stage LUAD patients were also collected.
DOI: 10.6084/m9.figshare.19747660.v2
title: GSE131907

description: 11 tumour, 11 distant normal lung, 10 normal lymph node, and 10 metastatic brain tissue samples were obtained from LUAD patients conserving surgery without prior treatment. 7 metastatic lymph node and 4 lung tumour tissue samples from advanced stage LUAD patients were also collected.
DOI: 10.22021/bcldrdfz202204
title: The Linked Open British National Bibliography – Forthcoming Books. 2022-04 – RDF/XML
DOI: 10.6084/m9.figshare.19755433
title: IndexMetricsOut.bin

description: ChIPseq dataset for DU145 cells
DOI: 10.6084/m9.figshare.17267150.v1
title: ch4 OTU table & taxonomy with metadata

description: OTU table and taxonomy with metadata for bat diet study in Wisconsin, USA
DOI: 10.6084/m9.figshare.17267150
title: ch4 OTU table & taxonomy with metadata

description: OTU table and taxonomy with metadata for bat diet study in Wisconsin, USA
DOI: 10.17034/c71536f4-c165-4ef2-b4b4-c14e0738f8e9
title: Transcripts and workshop notes from Zanzibar Arts for Children's Eyesight (ZANZI-ACE) to build the Theory of Change model and co-create arts-based eye education

description: A 2½-day stakeholders workshop to develop the ZANZI-ACE intervention that aimed at utilising music performances in eye health education to improve child eye health service uptake in Zanzibar was conducted. Subsequently, a Zanzibar-wide music competition was launched to encourage local participation and followed by a judging session to select three pieces as the ZANZI-ACE intervention materials. These outcomes included i) mutli-perspectival, informed understandings of, and proposed solutions to address, socio-cultural barriers to uptake of child eye health services, ii) determination of stakeholders' preferences for the content of eye health messages and the arts-based form for the eye health education strategy, and iii) development of the intervention and implementation strategy, underpinned by an agreed Theory of Change.
DOI: 10.5281/zenodo.6463805
title: Perspectives on Medical Education Journal Data and Supplemental Files (2012 - 2019)

description: This is the supplemental data, figures, and tables for <em>Joining the meta-research movement: A bibliometric case study of Perspectives on Medical Education</em>. For Figures 2-4 from the manuscript, to open the network maps, use both the network and map file for each figure in VoS viewer - https://www.vosviewer.com/
DOI: 10.5281/zenodo.6463804
title: Perspectives on Medical Education Journal Data and Supplemental Files (2012 - 2019)

description: This is the supplemental data, figures, and tables for <em>Joining the meta-research movement: A bibliometric case study of Perspectives on Medical Education</em>. For Figures 2-4 from the manuscript, to open the network maps, use both the network and map file for each figure in VoS viewer - https://www.vosviewer.com/
DOI: 10.25441/arts.19755013
title: Photogrammetric dataset of HASMG:1983.78.7 (stone_ pounder) at Hastings Museum and Art Gallery

description: HASMG:1983.78.7 <br> Hastings Catalogue Description: Stone headed mallet <br> Blackmore Notes: This stone headed mallet was given to Mrs Sheridan by Ancient Pipe Woman, wife of Chief Shot on Both Sides, who was then the Lead Chief of the Blood (Blackfeet) Indians in Alberta. Used for making of dried meat to make pemmican. <br> Photogrammetric dataset of 212 jpeg images, taken on project visit to Hastings Museum and Art Gallery April 2022
DOI: 10.25441/arts.19755013.v1
title: Photogrammetric dataset of HASMG:1983.78.7 (stone_ pounder) at Hastings Museum and Art Gallery

description: HASMG:1983.78.7 <br> Hastings Catalogue Description: Stone headed mallet <br> Blackmore Notes: This stone headed mallet was given to Mrs Sheridan by Ancient Pipe Woman, wife of Chief Shot on Both Sides, who was then the Lead Chief of the Blood (Blackfeet) Indians in Alberta. Used for making of dried meat to make pemmican. <br> Photogrammetric dataset of 212 jpeg images, taken on project visit to Hastings Museum and Art Gallery April 2022
DOI: 10.5517/ccdc.csd.cc29blv3
title: CCDC 2125355: Experimental Crystal Structure Determination

description: Related Article: Miguel-Ángel Muñoz-Hernández, Omar J. García, Miguel-Ángel Velázquez-Carmona, Sara A. Cortés-Llamas|2022|Polyhedron|221|115859|doi:10.1016/j.poly.2022.115859
DOI: 10.5517/ccdc.csd.cc29blw4
title: CCDC 2125356: Experimental Crystal Structure Determination

description: Related Article: Miguel-Ángel Muñoz-Hernández, Omar J. García, Miguel-Ángel Velázquez-Carmona, Sara A. Cortés-Llamas|2022|Polyhedron|221|115859|doi:10.1016/j.poly.2022.115859
DOI: 10.6084/m9.figshare.19755469
title: 2022 Presidential Elections Data

description: Precint level data on number of votes obtained by each candidate
DOI: 10.6084/m9.figshare.19579009
title: Metropolis–Hastings via Classification

description: This article develops a Bayesian computational platform at the interface between posterior sampling and optimization in models whose marginal likelihoods are difficult to evaluate. Inspired by contrastive learning and Generative Adversarial Networks (GAN), we reframe the likelihood function estimation problem as a classification problem. Pitting a Generator, who simulates fake data, against a Classifier, who tries to distinguish them from the real data, one obtains likelihood (ratio) estimators which can be plugged into the Metropolis–Hastings algorithm. The resulting Markov chains generate, at a steady state, samples from an approximate posterior whose asymptotic properties we characterize. Drawing upon connections with empirical Bayes and Bayesian misspecification, we quantify the convergence rate in terms of the contraction speed of the actual posterior and the convergence rate of the Classifier. Asymptotic normality results are also provided which justify the inferential potential of our approach. We illustrate the usefulness of our approach on examples which have challenged for existing Bayesian likelihood-free approaches. Supplementary materials for this article are available online.
DOI: 10.6084/m9.figshare.19579009.v2
title: Metropolis–Hastings via Classification

description: This article develops a Bayesian computational platform at the interface between posterior sampling and optimization in models whose marginal likelihoods are difficult to evaluate. Inspired by contrastive learning and Generative Adversarial Networks (GAN), we reframe the likelihood function estimation problem as a classification problem. Pitting a Generator, who simulates fake data, against a Classifier, who tries to distinguish them from the real data, one obtains likelihood (ratio) estimators which can be plugged into the Metropolis–Hastings algorithm. The resulting Markov chains generate, at a steady state, samples from an approximate posterior whose asymptotic properties we characterize. Drawing upon connections with empirical Bayes and Bayesian misspecification, we quantify the convergence rate in terms of the contraction speed of the actual posterior and the convergence rate of the Classifier. Asymptotic normality results are also provided which justify the inferential potential of our approach. We illustrate the usefulness of our approach on examples which have challenged for existing Bayesian likelihood-free approaches. Supplementary materials for this article are available online.
DOI: 10.6084/m9.figshare.19579009.v1
title: Metropolis-Hastings via Classification

description: This paper develops a Bayesian computational platform at the interface between posterior sampling and optimization in models whose marginal likelihoods are difficult to evaluate. Inspired by contrastive learning and Generative Adversarial Networks (GAN) [26], we reframe the likelihood function estimation problem as a classification problem. Pitting a Generator, who simulates fake data, against a Classifier, who tries to distinguish them from the real data, one obtains likelihood (ratio) estimators which can be plugged into the Metropolis-Hastings algorithm. The resulting Markov chains generate, at a steady state, samples from an approximate posterior whose asymptotic properties we characterize. Drawing upon connections with empirical Bayes and Bayesian mis-specification, we quantify the convergence rate in terms of the contraction speed of the actual posterior and the convergence rate of the Classifier. Asymptotic normality results are also provided which justify the inferential potential of our approach. We illustrate the usefulness of our approach on examples which have challenged for existing Bayesian likelihood-free approaches.
DOI: 10.5281/zenodo.6527853
title: Dataset: Code Comparison for Fast Flavor Instability Simulation

description: This is the data provided in the article "Code Comparison for Fast Flavor Instability Simulation". The python scripts produce all of the plots present in the publication from the *.txt data files. The filenames of the *.txt files indicate the author of the dataset and the figure that the data/script produces. The meaning of each column of data is described in README.md. README.md also contains the git repository locations and commit hashes for the open-source codes used to produce this data. Figure 1: Psur-t Figure 2: P-u-t5000 Figure 3: Sfft-k-t0 and Sfft-k-t5000 Figure 4: deltaELN-t Figure 5: deltaP-t
DOI: 10.5281/zenodo.6527852
title: Dataset: Code Comparison for Fast Flavor Instability Simulation

description: This is the data provided in the article "Code Comparison for Fast Flavor Instability Simulation". The python scripts produce all of the plots present in the publication from the *.txt data files. The filenames of the *.txt files indicate the author of the dataset and the figure that the data/script produces. The meaning of each column of data is described in README.md. README.md also contains the git repository locations and commit hashes for the open-source codes used to produce this data. Figure 1: Psur-t Figure 2: P-u-t5000 Figure 3: Sfft-k-t0 and Sfft-k-t5000 Figure 4: deltaELN-t Figure 5: deltaP-t
DOI: 10.15482/usda.adc/1526431
title: Data from: Relationship between oil binding capacity and physical properties of interesterified soybean oil

description: The objective of this study was to identify the physical properties of an interesterified soybean oil (EIESOY), containing 45% saturated fatty acids (SFA), that correlates with high oil binding capacity (OBC) and low oil loss (OL). In this study, three EIESOY samples were analyzed; a 100% sample, a 50% sample diluted with 50% soybean oil, and a 20% sample diluted with 80% soybean oil. All samples were crystallized using fast (7.78 °C/min) and slow (0.1 °C/min) cooling rates as well as with and without high-intensity ultrasound (HIU, 20 kHz). The 100%, 50%, and 20% samples were crystallized at 38.5 °C, 27.0 °C, and 22.0 °C, respectively. HIU was applied at the onset of crystallization and all samples were allowed to crystallize isothermally for 90 min. After 90 min, physical properties such as crystal microstructure, hardness, solid fat content (SFC), elasticity, and melting behavior were evaluated. Physical properties were also measured after storage for 48 h at 22 °C and 5 °C. Results show that OBC was positively correlated with hardness, G’, and SFC after 48 h (r=0.738, p=0.006; r=0.639, p=0.025; r=0.695, p=0.012; respectively), OL was negatively correlated with hardness after 48 h (r=-0.696, p&lt;0.001), G’ after 90 min and 48 h (r=-0.704, p&lt;0.001; r=-0.590, p=0.002), and SFC after 90 min and 48 h (r=-0.722, p&lt;0.001; r=-0.788, p&lt;0.001). Neither OBC nor OL were correlated with crystal diameter or the number of crystals.
DOI: 10.14469/hpc/10444
title: Kemp, Def2-TZVPPD/water, product

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10445
title: Kemp, wB97XD/Def2-TZVPPD/water, GS G = -587.764442

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10446
title: Kemp, wB97XD/Def2-TZVPPD/acetone, TS G = -587.725248

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10447
title: Kemp, wB97XD/Def2-TZVPPD/acetone, GS G = -587.760667

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10459
title: Kemp, wB97XD/Def2-TZVPPD/acetonitrile, GS G = -587.762831

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10460
title: Kemp, wB97XD/Def2-TZVPPD/acetonitrile, TS G = -587.727006 DG = 22.5

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10461
title: 5-nitro-Kemp, wB97XD/Def2-TZVPPD/water, TS G = -792.264975

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10462
title: 5-nitro-Kemp, wB97XD/Def2-TZVPPD/water, GS G = -792.295578

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10464
title: Kemp + H2O, wB97XD/Def2-TZVPPD/water, GS G = -664.207936

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10466
title: Kemp + 2H2O, wB97XD/Def2-TZVPPD/water, GS G = -740.648018

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10467
title: Kemp + H2O, wB97XD/Def2-TZVPPD/water, TS G= -664.170343 DG = 23.5

description: Gaussian 16 (C01) calculation