cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.24073424.v2
title: Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power of Λ

description: The importance of post-CCSD(T) corrections as high as CCSDTQ56 for ground-state spectroscopic constants (De, ωe, ωexe, and αe) has been surveyed for a sample of two dozen mostly heavy-atom diatomics spanning a broad range of static correlation strength. While CCSD(T) is known to be an unusually felicitous ‘Pauling point’ between accuracy and computational cost, performance leaves something to be desired for molecules with strong static correlation. We find CCSDT(Q)Λ to be the next ‘sweet spot’ up, of comparable or superior quality to the much more expensive CCSDTQ. A similar comparison applies to CCSDTQ(5)Λ vs. CCSDTQ5, while CCSDTQ5(6)Λ is essentially indistinguishable from CCSDTQ56. A composite of CCSD(T)-X2C/ACV5Z-X2C with [CCSDT(Q)Λ – CCSD(T)]/cc-pVTZ or even cc-pVDZ basis sets appears highly effective for computational vibrational spectroscopy. Unlike CCSDT(Q) which breaks down for the ozone vibrational frequencies, CCSDT(Q)Λ handles them gracefully.
DOI: 10.6084/m9.figshare.24593261
title: Measurements of H<sub>2</sub>O-O<sub>2</sub> line shape parameters and the determination of the intermolecular potential for modified complex Robert-Bonamy calculations

description: A series of spectra, one pure H<sub>2</sub>O and four H<sub>2</sub>O-O<sub>2</sub> mixtures, were measured for the ν<sub>2</sub> band in the 1200–1950 cm<sup>−1</sup> region at room temperature using a single-pass copper cell housed in the Bruker 125HR high-resolution Fourier transform spectrometer (FTS) at Jet Propulsion Laboratory (JPL). All the five spectra were fit simultaneously using a multispectrum non-linear least-squares fitting software, Labfit programme suite, which adopts a speed-dependent Voigt line shape profile using full line mixing taken into account through a relaxation matrix operation. O<sub>2</sub>-broadened half-width and O<sub>2</sub>-induced frequency shift coefficients were determined for more than 350 transitions of H<sub>2</sub><sup>16</sup>O. These data were then checked using the smooth variation and paring rules [Brown <i>et al</i>. J Mol Spectrosc. 2007;246:1-21, Ma <i>et al</i>. Mol Phys. 2011;109:1925-41] and 186 transitions that obey the rules with less than 3% difference were chosen. Using these selected data, Modified Complex Robert-Bonamy calculations were made to determine the intermolecular potential for the H<sub>2</sub>O-O<sub>2</sub> collision system. Some 93 potential were investigated resulting in a final potential (potential 74) that agrees with the selected half-width measurements having an average percent difference of 0.052 and a standard deviation of 5.108% between measurement and calculations.
DOI: 10.6084/m9.figshare.24593261.v1
title: Measurements of H<sub>2</sub>O-O<sub>2</sub> line shape parameters and the determination of the intermolecular potential for modified complex Robert-Bonamy calculations

description: A series of spectra, one pure H<sub>2</sub>O and four H<sub>2</sub>O-O<sub>2</sub> mixtures, were measured for the ν<sub>2</sub> band in the 1200–1950 cm<sup>−1</sup> region at room temperature using a single-pass copper cell housed in the Bruker 125HR high-resolution Fourier transform spectrometer (FTS) at Jet Propulsion Laboratory (JPL). All the five spectra were fit simultaneously using a multispectrum non-linear least-squares fitting software, Labfit programme suite, which adopts a speed-dependent Voigt line shape profile using full line mixing taken into account through a relaxation matrix operation. O<sub>2</sub>-broadened half-width and O<sub>2</sub>-induced frequency shift coefficients were determined for more than 350 transitions of H<sub>2</sub><sup>16</sup>O. These data were then checked using the smooth variation and paring rules [Brown <i>et al</i>. J Mol Spectrosc. 2007;246:1-21, Ma <i>et al</i>. Mol Phys. 2011;109:1925-41] and 186 transitions that obey the rules with less than 3% difference were chosen. Using these selected data, Modified Complex Robert-Bonamy calculations were made to determine the intermolecular potential for the H<sub>2</sub>O-O<sub>2</sub> collision system. Some 93 potential were investigated resulting in a final potential (potential 74) that agrees with the selected half-width measurements having an average percent difference of 0.052 and a standard deviation of 5.108% between measurement and calculations.
DOI: 10.6084/m9.figshare.24442103
title: Sweetness and light: computation of the rotational spectra of proto-saccharides

description: To date, four C2H4O2 isomers have been identified in the interstellar medium: acetic acid, glycolaldehyde, methyl formate, and (<i>Z</i>)-1,2-ethenediol. The detection of these species raises the question of whether other related carbohydrates could be present in similar astrophysical environments. In this study, we report a systematic investigation of six C2H4O2 isomers not previously observed spectroscopically in space: <i>anti</i>-(1)-, (2)- and (3)-CH2=CHOOH, methyldioxirane, and <i>anti</i>- and <i>syn</i>-(2<i>S</i>)-oxiran-2-ol. For each species, we employ coupled-cluster theory at the AE-CCSD(T)/cc-pCVQZ level to provide accurate equilibrium parameters, rotational constants, quartic centrifugal distortion parameters, and permanent electric dipole moment components. Anharmonic force fields were determined within vibrational perturbation theory to second order and evaluated using the MP2 method, thus allowing the evaluation of vibrational corrections. These computations provided, as a by-product, sextic centrifugal distortion constants. Rotational spectra have subsequently been simulated in the millimeter/submillimeter-wave frequency for the first time. It is hoped and anticipated that the accurate theoretical rovibrational spectral data presented herein will aid in experimental investigations of these title molecules in the interstellar medium.
DOI: 10.6084/m9.figshare.24442103.v1
title: Sweetness and light: computation of the rotational spectra of proto-saccharides

description: To date, four C2H4O2 isomers have been identified in the interstellar medium: acetic acid, glycolaldehyde, methyl formate, and (<i>Z</i>)-1,2-ethenediol. The detection of these species raises the question of whether other related carbohydrates could be present in similar astrophysical environments. In this study, we report a systematic investigation of six C2H4O2 isomers not previously observed spectroscopically in space: <i>anti</i>-(1)-, (2)- and (3)-CH2=CHOOH, methyldioxirane, and <i>anti</i>- and <i>syn</i>-(2<i>S</i>)-oxiran-2-ol. For each species, we employ coupled-cluster theory at the AE-CCSD(T)/cc-pCVQZ level to provide accurate equilibrium parameters, rotational constants, quartic centrifugal distortion parameters, and permanent electric dipole moment components. Anharmonic force fields were determined within vibrational perturbation theory to second order and evaluated using the MP2 method, thus allowing the evaluation of vibrational corrections. These computations provided, as a by-product, sextic centrifugal distortion constants. Rotational spectra have subsequently been simulated in the millimeter/submillimeter-wave frequency for the first time. It is hoped and anticipated that the accurate theoretical rovibrational spectral data presented herein will aid in experimental investigations of these title molecules in the interstellar medium.
DOI: 10.15468/dl.mrvg6j
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Rhinolophus yunanensis Dobson, 1872",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0214971-220831081235567/datasets/export for details.
DOI: 10.15468/dl.jwhh38
title: Occurrence Download

description: A dataset containing 274 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Prunus persica",
 "Country is Greece",
 "HasCoordinate is true"
 ]
}

 The dataset includes 274 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056144-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ztyc6q
title: Occurrence Download

description: A dataset containing 75747 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Geokichla citrina)",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "License is one of (CC-BY 4.0, CC0 1.0)"
 ]
}

 The dataset includes 75747 records from 46 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056114-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6084/m9.figshare.29608145
title: Genome annotation of two Asian bumble bees (<i>Bombus patagiatus</i> Nylander, 1848 and <i>Bombus lantschouensis</i> Vogt, 1908)

description: The dataset contains annotation files for the genomes of two Asian bumblebee species (<i>Bombus patagiatus</i> and <i>Bombus lantschouensis</i>). It includes genome-wide protein-coding gene annotation files (<code>*_PCGs.gff3</code>), repetitive element annotation files (<code>*_RE.gff</code>), and functional annotation files of protein-coding genes (<code>*.emapper.annotations</code>). We also provide the protein sequences (<code>*.proteins.fasta</code>) and transcript sequences (<code>*.transcripts.fasta</code>) of protein-coding genes for both species.
DOI: 10.6084/m9.figshare.29608145.v1
title: Genome annotation of two Asian bumble bees (<i>Bombus patagiatus</i> Nylander, 1848 and <i>Bombus lantschouensis</i> Vogt, 1908)

description: The dataset contains annotation files for the genomes of two Asian bumblebee species (<i>Bombus patagiatus</i> and <i>Bombus lantschouensis</i>). It includes genome-wide protein-coding gene annotation files (<code>*_PCGs.gff3</code>), repetitive element annotation files (<code>*_RE.gff</code>), and functional annotation files of protein-coding genes (<code>*.emapper.annotations</code>). We also provide the protein sequences (<code>*.proteins.fasta</code>) and transcript sequences (<code>*.transcripts.fasta</code>) of protein-coding genes for both species.
DOI: 10.15468/dl.h5rhq6
title: Occurrence Download

description: A dataset containing 4273 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Geophaps smithii)",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "License is one of (CC-BY 4.0, CC0 1.0)"
 ]
}

 The dataset includes 4273 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056145-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.sypm7y
title: Occurrence Download

description: A dataset containing 521 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rouleina attrita"
 ]
}

 The dataset includes 521 records from 47 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056147-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.bupf35
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Scapharca inaequivalvis",
 "Country is Bulgaria",
 "HasCoordinate is true"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056148-250717081556266/datasets/export for details.
DOI: 10.15468/dl.qgp2uj
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sansevieria trifasciata",
 "Country is Micronesia (Federated States of)",
 "HasCoordinate is true"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056151-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2rehbg
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Prunus persica",
 "Country is Iraq",
 "HasCoordinate is true"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056150-250717081556266/datasets/export for details.
DOI: 10.15468/dl.t7gtd3
title: Occurrence Download

description: A dataset containing 3397 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Geositta antarctica)",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "License is one of (CC-BY 4.0, CC0 1.0)"
 ]
}

 The dataset includes 3397 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056149-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.4sacd8
title: Occurrence Download

description: A dataset containing 703708 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "TaxonKey is Acer platanoides"
 ]
}

 The dataset includes 703708 records from 1809 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056057-250717081556266/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.57783/16g2-s173
title: LibreChat-TEST
DOI: 10.15468/dl.n79565
title: Occurrence Download

description: A dataset containing 57116 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Helianthus annuus",
 "Year 1975-2024"
 ]
}

 The dataset includes 57116 records from 783 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011836-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.kqckuk
title: Occurrence Download

description: A dataset containing 3 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Holcocranum saturejae",
 "Country is Netherlands",
 "HasCoordinate is true"
 ]
}

 The dataset includes 3 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009144-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/cc3cdsm
title: CCDC 100340: Experimental Crystal Structure Determination

description: Related Article: J.M.de Wolf, R.Blaauw, A.Meetsma, J.H.Teuben, R.Gyepes, V.Varga, K.Mach, N.Veldman, A.L.Spek|1996|Organometallics|15|4977|doi:10.1021/om960509w
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/ccstbhd
title: CCDC 739334: Experimental Crystal Structure Determination

description: Related Article: W.T.A.Harrison, M.L.F.Phillips|1996|Chem.Commun.||2771|doi:10.1039/cc9960002771
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/cc3hytb
title: CCDC 104712: Experimental Crystal Structure Determination

description: Related Article: L.-N.Rudolph, H.Hartl|1997|Z.Anorg.Allg.Chem.|623|687|doi:10.1002/zaac.199762301109
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/cc49vdn
title: CCDC 128631: Experimental Crystal Structure Determination

description: Related Article: Wei Chen, Meng-Chay Lim|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|537|doi:10.1107/S0108270196015429
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/cc49vfp
title: CCDC 128632: Experimental Crystal Structure Determination

description: Related Article: Wei Chen, Meng-Chay Lim|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|537|doi:10.1107/S0108270196015429
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/cc49vbl
title: CCDC 128629: Experimental Crystal Structure Determination

description: Related Article: Wei Chen, Meng-Chay Lim|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|539|doi:10.1107/S0108270196015417
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/cc49vcm
title: CCDC 128630: Experimental Crystal Structure Determination

description: Related Article: Wei Chen, Meng-Chay Lim|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|539|doi:10.1107/S0108270196015417
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/cc49w7j
title: CCDC 128657: Experimental Crystal Structure Determination

description: Related Article: Kong Mun Lo, Seik Weng Ng, V.G.Kumar Das|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|545|doi:10.1107/S0108270196014837
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/cc49wfq
title: CCDC 128663: Experimental Crystal Structure Determination

description: Related Article: V.Bulach, H.Duval, J.Fischer, R.Weiss|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|543|doi:10.1107/S0108270196015570
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/cc49w8k
title: CCDC 128658: Experimental Crystal Structure Determination

description: Related Article: Seik Weng Ng, V.G.Kumar Das|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|546|doi:10.1107/S0108270196014849
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/cc49w9l
title: CCDC 128659: Experimental Crystal Structure Determination

description: Related Article: Seik Weng Ng, V.G.Kumar Das|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|548|doi:10.1107/S010827019601493X
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/cc49v3c
title: CCDC 128622: Experimental Crystal Structure Determination

description: Related Article: S.Baggio, M.I.Pardo, R.Baggio, M.T.Garland|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|551|doi:10.1107/S0108270196015375
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/cc49v7h
title: CCDC 128626: Experimental Crystal Structure Determination

description: Related Article: Y.Elerman, M.Geselle|1997|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|53|549|doi:10.1107/S010827019601387X
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.uuy3n2
title: Occurrence Download

description: A dataset containing 2907 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Laephotis capensis (A.Smith, 1829)"
 ]
}

 The dataset includes 2907 records from 50 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014374-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6075/j0n58js1
title: MGLN14MV Magellan Expedition Leg 14 - Cruise Data. In Data from Scripps Research Expeditions 1953-2005

description: Transit Cruise
DOI: 10.6075/j0b856mr
title: RNDB01WT Roundabout Expedition Leg 01 - Cruise Data. In Data from Scripps Research Expeditions 1953-2005

description: Seabeam survey from San Dieog to Honolulu