Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
5
datasets available to search
ShareScore release 0.9.0
Dataset results
5 results for “QTAIM”
Example data set for NG-QTAIM eigenvector-following trajectories: rotary f-NAIBP motor
<p>Example dataset for NG-QTAIM eigenvector following trajectories: the F-NAIBP molecular rotary motor.</p>
ROGDAS QTAIM
<p><strong>Summary</strong></p> <p>View of the geometry and QTAIM critical points (CPs) of the ROGDAS cryptand(2.1.1)-lithium electride (CSD). QTAIM analysis performed using MultiWFN v3.3.7 (Lu and Chen, 2012; doi:10.1002/jcc.22885), arising from discussion in the comments of a post on the blog of Dr. Henry Rzepa: http://www.ch.imperial.ac.uk/rzepa/blog/?p=14272. The wavefunction analyzed was the .wfn file generated by Dr. Rzepa, doi:10.5281/zenodo.19966.</p> <ul> <li><em>rogdas_extra_path.an.png</em>: Red arrow indicates a (3,+1) CP among a group of hydrogen atoms, connected to a (3,+3) CP partially hidden by a C-C bond; blue arrows indicate line CPs between Li and the two N atoms, where the interatomic distances (2.329 Angstroem) are large enough that the software does not assign them as bonded.</li> </ul> <p> </p> <p><strong>Legend</strong></p> <p>Atoms: H (white), C (beige), O (red), N (blue), Li (salmon)</p> <p>CPs: (3,-3) purple, (3,-1) orange, (3,+1) yellow, (3,+3) green. The (3,-3) CPs at atomic centers are masked by the atoms themselves.</p> <p>Light green lines are heuristically determined chemical bonds; orange lines are line-paths connecting (3,-3) and (3,-1) CPs; dark green lines are line-paths connecting (3,+3) and (3,+1) CPs.</p>
GAVFIS QTAIM
<p><strong>Summary</strong></p> <p>Three views of the geometry and QTAIM critical points (CPs) of the GAVFIS cryptand(2.2.2)-potassium electride (CSD). QTAIM analysis performed using MultiWFN v3.3.7 (Lu and Chen, 2012; doi:10.1002/jcc.22885), arising from discussion in the comments of a post on the blog of Dr. Henry Rzepa: http://www.ch.imperial.ac.uk/rzepa/blog/?p=14272. The wavefunction analyzed was the .wfn file generated by Dr. Rzepa, doi:10.14469/ch/191354.</p> <ul> <li><em>gavfis.an.png</em>: Red arrows indicate the three non-nuclear attractors found by MultiWFN</li> <li><em>gavfis_extra_path.an.png</em>: Red arrows indicate the line-paths found between select (3,+1) and (3,+3) CPs; the blue arrow indicates a path (grey line) found between two (3,+1) CPs</li> <li><em>gavfis_ep_angled.an.png</em>: Rotated view of these line-paths, highlighting the asymmetry of the found paths. The red arrows indicate (3,+1) CPs internal to the structure that are not included in the network of line-paths.</li> </ul> <p> </p> <p><strong>Legend</strong></p> <p>Atoms: H (white), C (beige), O (red), N (blue), K (salmon)</p> <p>CPs: (3,-3) purple, (3,-1) orange, (3,+1) yellow, (3,+3) green. The (3,-3) CPs at atomic centers are masked by the atoms themselves.</p> <p>Light green lines are heuristically determined chemical bonds; orange lines are line-paths connecting (3,-3) and (3,-1) CPs; dark green lines are line-paths connecting (3,+3) and (3,+1) CPs.</p>
EBEWOX - ORCA PBE/def2-SVP (RI) SP + QTAIM CPs
<p>ORCA [Neese, 2012] v3.0.3 input (.txt) and output (.out) for an UPBE [Perdew et al., 1996] computation with RI approximation and Kollmar's DIIS SCF convergence method [1996] on the EBEWOX (Cryptand(2.2.2))-rubidium electride [Cambridge Structural Database; original citation Xie et al., 2000]. Geometry (.xyz), ORCA-native wavefunction (.gbw), and ORCA's Molden wavefunction conversion (.molden) are also included.</p> <p>Primary basis set for Rb was the all-electron non-relativistic SVPall [Ahlrichs and May, 2000], with an auxiliary basis automatically generated by ORCA. Primary and auxiliary bases for all other atoms were def2-SVP [Schäfer et al., 1992; Eichkorn et al., 1997]. (Note: the citation for SVPall is incorrect in the .txt file.)</p> <p>The image (.png) shows the system geometry with critical points and (3,-3)--(3,-1) line paths from MultiWFN v3.3.7 [Lu and Chen, 2012]. Red arrows mark critical points that disappear in computations with a single additional diffuse function added to the Rb atom [doi:10.5281/zenodo.20644].</p>
EBEWOX - ORCA PBE/def2-SVP +diffuse Rb (RI) SP + QTAIM CPs
<p>ORCA [Neese, 2012] v3.0.3 input (.txt) and output (.out) for an UPBE [Perdew et al., 1996] computation with RI approximation and Kollmar's DIIS SCF convergence method [1996] on the EBEWOX (Cryptand(2.2.2))-rubidium electride [Cambridge Structural Database; original citation Xie et al., 2000]. Geometry (.xyz), ORCA-native wavefunction (.gbw), and ORCA's Molden wavefunction conversion (.molden) are also included.</p> <p>Primary basis set for Rb was the all-electron non-relativistic SVPall [Ahlrichs and May, 2000], with an auxiliary basis automatically generated by ORCA. The Rb basis was augmented with single additional s and p diffuse functions per the 'minimal augmentation' approach of Zheng et al. (2011). Primary and auxiliary bases for all other atoms were def2-SVP [Schäfer et al., 1992; Eichkorn et al., 1997]. (Note: the citation for SVPall is incorrect in the .txt file.)</p> <p>The image (.png) shows the system geometry with critical points and (3,-3)--(3,-1) line paths from MultiWFN v3.3.7 [Lu and Chen, 2012]. The (3,+1) and (3,+3) critical points marked with red arrows in the dataset without the Rb diffuse functions [doi:10.5281/zenodo.20639] are absent from these results.</p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.