cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.fjebjb
title: Occurrence Download

description: A dataset containing 3 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is France",
 "GadmGid is FRA.8_1",
 "TaxonKey is Juniperus oxycedrus L.",
 "Year 2019-2023"
 ]
}

 The dataset includes 3 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0200535-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.n5hayp
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ctenomys coludo Thomas, 1920"
 ]
}

 The dataset includes 2 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0076081-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.sxhzgv
title: Occurrence Download

description: A dataset containing 189 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Glycine Willd.",
 "Country is Brazil",
 "BasisOfRecord is Specimen"
 ]
}

 The dataset includes 189 records from 50 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0102365-160910150852091/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ectlzv
title: Occurrence Download

description: A dataset containing 340 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ocotea psychotrioides Kunth"
 ]
}

 The dataset includes 340 records from 22 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0076084-160910150852091/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mpisrh
title: Occurrence Download

description: A dataset containing 141 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Centaurea L.",
 "Country is Brazil",
 "BasisOfRecord is Specimen"
 ]
}

 The dataset includes 141 records from 37 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0102369-160910150852091/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hfw6zx
title: Occurrence Download

description: A dataset containing 4240 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Dipturus laevis (Mitchill, 1818)"
 ]
}

 The dataset includes 4240 records from 33 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0029038-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.2909/f8bb2439-9e0d-4bed-bda5-f7469c94999e
title: Fraction of Vegetation Cover 1999-2020 (raster 1 km), global, 10-daily - version 1

description: Fraction of vegetation Cover (FCOVER) corresponds to the gap fraction for nadir direction. It is used to separate vegetation and soil in energy balance processes, including temperature and evapotranspiration. It is computed from the leaf area index and other canopy structural variables and does not depend on variables such as the geometry of illumination as compared to FAPAR. For this reason, it is a very good candidate for the replacement of classical vegetation indices for the monitoring of green vegetation. Because of the linear relationship with radiometric signal, FCOVER will be only marginally scale dependent. Note that similarly to LAI and FAPAR, only the green elements will be considered, either belonging both to the overstorey and understorey.
DOI: 10.2909/08f6ac55-b896-481f-bb1c-bd9e5e18c411
title: Burnt Area 2019-present (raster 300 m), global, monthly - version 3

description: Burnt Area products map burn scars, surfaces which have been sufficiently affected by fire to display significant changes in the vegetation cover (destruction of dry material, reduction or loss of green material) and in the ground surface (temporarily darker because of ash). As fire can occur in any type of environmental context, the properties of the burnt surface may differ significantly from place to place. Therefore their identification is based on a combination of surface's properties and change detection, i.e. differences in spectral properties before and after the fire occurrance.
DOI: 10.14469/hpc/14674
title: Hexamethylsilane dication

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14677
title: Hexamethylethane radical cation, D3d 1 -ve FC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14678
title: Calicheamicin, full system, reactant, wB97XD/Def2-svpp ==&gt;crystal conformation -5768.775516, DG = 6.1 kcal/mol ==&gt; 1,4-addition G = -5769.969429

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14682
title: Calicheamicin, full system, reactant, wB97XD/Def2-svpp ==&gt;crystal conformation -5768.775516, DG = 6.1 kcal/mol ==&gt; 1,4-addition trans G = -5769.965210

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/15144
title: TS1, G =-4943.787440 DG = 13.8 (Exp 14.8) (H = -4943.709478)

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/7483
title: [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry saddle=2 G=-774.036424 NICS

description: Gaussian Calculation
DOI: 10.14469/hpc/7570
title: MeI + (-)CC-IMe New model, 1,2 SN2 C2 DCM

description: Gaussian Calculation
DOI: 10.14469/hpc/7757
title: PhIC6 ring closure reactant, Def2-SVPD, SCRF=DCM, G = -757.140382

description: Gaussian Calculation
DOI: 10.14469/hpc/7835
title: Ph-Stevens, 1,2 with retention "allowed" UHF G = -522.816541

description: Gaussian Calculation
DOI: 10.14469/hpc/7837
title: Ph-Stevens, Reactant, 1,2 with retention "forbidden", RHF, Def2-SVP, water, G = -522.802526

description: Gaussian Calculation
DOI: 10.14469/hpc/7954
title: Spivey, hydroxylamine, TS with H2O O to N H G = -938.815365

description: Gaussian Calculation
DOI: 10.14469/hpc/7961
title: MPV 1 + adamantyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF TS, G = -1944.728588

description: Gaussian Calculation
DOI: 10.14469/hpc/8217
title: TISQOE Os-N(+)

description: Gaussian Calculation
DOI: 10.14469/hpc/8219
title: Fe(+)C trigonal, quad pinned back, quad

description: Gaussian Calculation
DOI: 10.14469/hpc/8316
title: Cope amination Ph IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/8602
title: MUZZIS cell opt freq

description: Gaussian Calculation
DOI: 10.14469/hpc/8681
title: ANUVUD

description: Gaussian Calculation
DOI: 10.14469/hpc/8683
title: Methane test

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8688
title: YUGJUG charge-0.2

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8692
title: YUGJUG charge = 0.5

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8724
title: Di-Et3C-cyclopropenylidene dimerisation G = -1329.320538 DG = 15.2 IRC

description: Gaussian 16 calculation
DOI: 10.14469/hpc/9963
title: Paxlovid

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/9964
title: PAXLOVID NCI

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/9979
title: MeSH + acetonitrile + H2O

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/9983
title: Biotin after 3 geom cycles

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10280
title: B2C2 Triplet G = -125.508050

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10434
title: MEPHPY01 B3LYP no dispersion. Def2-SVPP, in gas phase, separated zwitterionic intermediate stacked +- G=-1984.218379

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10482
title: Kemp + 2H2O, B3LYP+DG3BJ/Def2-TZVPPD/acetonitrile, GS = -588.004470

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10516
title: Lu(Cp)3, Def2-TZVPP

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10635
title: C4O6 dioxetane form, G = -603.582951

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10667
title: NbF

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11090
title: octafluorocubane Def2-TZVPPD radical anion

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11127
title: One octafluorocubane, Def2-TZVPP, gas phase, E = -1103.47773760, 2E = -2,206.955475, G = -1103.441912, 2G = -2,206.883824

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11141
title: One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11157
title: perchlorododecahedrane, Def2-TZVPPD, Ih symmetry, radical anion, in CDCl3 at neutral geometry

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11164
title: trioxapropellane, TS to CO2 + CO TS1 (not TS2)

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11169
title: octafluorocubane Def2-TZVPPD radical anion optimized geometry

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11266
title: proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, =&gt; 2H2O, water attack on carbonyl imine, G = -1209.729056

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12521
title: LiCl aromatic, amide trimer NICS NICS(0) -2.8099 NICS(1) -6.8533

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12523
title: NaCl aromatic, amide trimer

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12525
title: Amide trimer, no salt present

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12565
title: QACSUI02

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12567
title: Cyclohexane, TS of D2 symmetry for conversion of chair to twist boat

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13062
title: TMS wB97XD/aug-cc-pvdz TFE

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13408
title: test

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13409
title: test

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13482
title: SAXITB 7-1-9-0-10-2-1-0-21-2 wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.432967

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13489
title: SAXITB7-1-9-1-10-1-1-0-19-2-21-2, wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.400610

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13939
title: Amaranth, tri-anion, enol form, G =-2822.944243

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14242
title: COLRUT, CCSD/Def2-TZVPP, G = -265.775599, DG = 13.98

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14255
title: Methane tetraol -341.437571 (-341.438228) S4

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14269
title: fluoromethanetriol G = -365.475292, DG = 11.3

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14271
title: Cation from formic acid wB97XD/Def2-TZVPP, -188.824041 ( -76.437361) =&gt;-265.261402

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14307
title: IRUMEN

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14310
title: KALGAJ Cu=N bond, G = -3198.756639

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14523
title: ClO2 CCSD(T)/Def2-TZVPP

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14614
title: FC for Bergman (CH2)4, CASSCF(8,8)

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14633
title: Bergman (CH2)4, CASSCF(16,16) Def2-svpp reactant E -384.279465

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14667
title: TBUCBD22 as singlet

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14668
title: WUDBED, C2

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14669
title: SOZZUF

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14671
title: MAKVAZ

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14683
title: guess(alter) short bond TS

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14691
title: Calicheamicin, full system, Reactant , wB97XD/Def2-svpp ==&gt;crystal conformation ==&gt; 1,4 addition model + SH G = -6168.028733

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14692
title: Calicheamicin, full system, TS, wB97XD/Def2-svpp ==&gt;crystal conformation ==&gt; 1,4 addition model + SH G = -6167.979381 DG = 30.97

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/8150
title: Me3P-CC Dimerisation, Def2-TZVPPD/SCRF=DCM, G = -1074.249573 DG = 34.5

description: Gaussian Calculation
DOI: 10.14469/hpc/8178
title: Me2S-CC dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, (Ci symmetry) reactant

description: Gaussian Calculation
DOI: 10.14469/hpc/8200
title: HAQLET dimer = (monomer = -2019.94257648 = -4,039.88515296) G = -4039.623480

description: Gaussian Calculation
DOI: 10.14469/hpc/8211
title: TISQOE Re-O(+)

description: Gaussian Calculation
DOI: 10.14469/hpc/8220
title: Fe(-)C trigonal, quad pinned back, triple

description: Gaussian Calculation
DOI: 10.14469/hpc/8379
title: KASJAR

description: Gaussian Calculation
DOI: 10.14469/hpc/8689
title: YUHJUG charge=0.3

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8743
title: bis(t-but3)C- cyclopropylidene, G = -1135.426053, 2G = -2,270.852106

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8766
title: {(t-Bu)C)2C3 dimerisation Def2-SVPP Dispersion bound reactant, E = -2272.31318153 G = -2270.847055 DG =

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8768
title: {(t-Bu)C)2C3 dimerisation TS Def2-SVPP G = -2270.690099 DG = 101.7

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8769
title: FEHYOG

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8809
title: DIMYIJ

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/9157
title: CHDTF wB97XD/Def2-TZVPP chloroform, anharmonic

description: Gaussian 16 (C01) calculation
DOI: 10.15468/dl.w46yv6
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Cacosternum thorini Conradie, 2014",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((15.4784 -23.4046,15.4933 -24.0715,20.509 -24.0715,20.509 -24.0455,20.0952 -23.5072,19.9968 -23.017,19.7843 -22.5405,19.1988 -21.8785,18.5972 -21.5447,17.8859 -21.3993,17.1626 -21.4805,16.5332 -21.7596,16.1257 -22.0882,15.8234 -22.4662,15.606 -22.8993,15.4784 -23.4046))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032524-250525065834625/datasets/export for details.
DOI: 10.14469/hpc/10387
title: XeF8, D4d

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11091
title: octafluorocubane Def2-TZVPPD in CDCl3 at optimised geometry

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11140
title: One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11161
title: trioxapropellane

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11256
title: water attack on carbonyl imine, TS Def2-TZVPP, G = -361.882199

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12221
title: cylindricine, NMR, Freq

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12524
title: KCl aromatic, amide trimer

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13485
title: SAXITB 7-0-9-1-10-2-1-0-21-2 wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.432419

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13488
title: SAXITB7-1-9-0-10-2-1-1-21-1, wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.411948

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13940
title: Amaranth, tri-anion, keto form, G = -2822.956895

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13942
title: Amaranth, tri-anion, enol form, G =-2822.944243 ==&gt; Def2-TZVPP -2825.453510

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14270
title: Trihydroxycarbenium cation, C3h, G = -265.328089 DG = -41.8 (HIWQEJ, UYOYUD)

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14274
title: methylsulfonylmethanetriol, G = -929.377603, DG = 11.8

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14276
title: Diazonium formate, G = -298.364750 =&gt; -374.802111

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14277
title: Diazonium methanetriol cation, G = -374.868121, DG = 41.4

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14309
title: Copper nitride

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14526
title: ClO2 CASSCF(5,6)

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14645
title: Bergman (CH2)4, CASSCF(6,6) Def2-tzvpp reactant, G = -384.435295

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14665
title: tetra-t-butyl ethene

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14672
title: WUDBED

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14673
title: Hexamethylsilane radical cation

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14676
title: Hexamethylethane dication, D3

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14681
title: Calicheamicin, full system, TS, wB97XD/Def2-svpp ==&gt;crystal conformation -5768.713995 DG = 38.6 (+44.7) ==&gt; 1,4 addition model trans -5771.1155

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14684
title: Calicheamicin, full system, TS, wB97XD/Def2-svpp ==&gt;crystal conformation DG = 38.6 (+44.7) ==&gt; 1,4 addition model G = -5769.937746 = 0.2421

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14685
title: Calicheamicin, full system, TS, wB97XD/Def2-svpp ==&gt;crystal conformation ==&gt; 1,4 addition model G = -5769.936462 (-5769.969429) IRC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14686
title: Calicheamicin, full system, Reactant , wB97XD/Def2-svpp ==&gt;crystal conformation ==&gt; 1,4 addition model -5769.980424

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14687
title: Calicheamicin, full system, TS, wB97XD/Def2-svpp ==&gt;crystal conformation DG = 38.6 (+44.7) ==&gt; 1,4 addition model G = -5769.937746 = 0.2421 IRC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14904
title: Molecular shuttle, wB97XD/Def2-svp, E =2.718 -8175.38417

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/15151
title: Molecular shuttle, B3LYP+GD3+BJ/def2-svp intermediate G = -8175.52355

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/15153
title: Molecular shuttle, B3LYP+GD3+BJ/Def2-svp, G = -8178.5938

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/7694
title: Supplementary Figures

description: Supplementary Figures for article "No free C2 is involved in the DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2"
DOI: 10.14469/hpc/8181
title: Me2S-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, 2nd phase, 1-8

description: Gaussian Calculation
DOI: 10.14469/hpc/8680
title: Methane test

description: Gaussian Calculation
DOI: 10.14469/hpc/8693
title: YUGJUG charge = 0.6

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8695
title: YUHJUG charge =0.7

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8719
title: (t-Bu)4C QEMJOH

description: Gaussian 16 calculation
DOI: 10.14469/hpc/8806
title: NUQKAM

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11072
title: octafluorocubane

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11166
title: Trithiapropellane, G = -1270.665903

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11168
title: Perfluorododecahedrane, radical anion in CDCl3 at optimized geometry

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11272
title: proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) =&gt; 3H2O solvating oxygen, G = -1286.148771 (2 -ve) DG = 22.9

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11279
title: proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) =&gt; 2H2O solvating oxygen, G = -1209.712007, 2 -ve =&gt; -1209.708709

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12436
title: 1,3,5-tri-tert-butyl-1,3,5-triazinane-2,4,6-trione, Cs symmetry, G = -977.976478

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12543
title: Planar COT

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/13943
title: Amaranth, tri-anion, enol form, G =-2822.944243 ==&gt; Def2-TZVPP rotamer -2825.457602, DG = 2.36

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14243
title: Formic acid wB97XD/Def2-TZVPP, ==&gt; C(CF3)3, G = -1240.343588 ==&gt; -1,316.780949

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14581
title: Calicheamicin, TS1, G = -1087.198187, DG = 83.6

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14675
title: Hexamethylethane radical cation, D3

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14680
title: Calicheamicin, full system, TS, wB97XD/Def2-svpp ==&gt;crystal conformation ==&gt; 1,4 addition model G = -5769.936462 (-5769.969429) DG = 20.7

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14688
title: Calicheamicin, full system, TS, wB97XD/Def2-svpp ==&gt;crystal conformation DG = 38.6 (+44.7) ==&gt; 1,4 addition model G = -5769.937746 = 0.2421 IRC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14693
title: guess(alter) short bond TS Intra SH

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/14752
title: Calicheamicin, full system, TS, wB97XD/Def2-svpp ==&gt;crystal conformation ==&gt; 1,4 addition model Intra SS G = -5331.415820 DG = 27.6

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/8727
title: bis(t-but3)C- cyclopropylidene, 2G = -2,270.853166

description: Gaussian Calculation
DOI: 10.14469/hpc/118
title: Streptorubin

description: The calculated optical rotatory dispersion for one atropisomer of (S)-Streptorubin
DOI: 10.14469/hpc/144
title: Atropisomerism in Taxol intermediates

description: Atropisomerism in Taxol intermediates
DOI: 10.14469/hpc/222
title: QTAIM analysis for C2

description: A CASSCF(8,8)/Def2-TZVPP calculation for C2, and a QTAIM calculation based on the resulting wavefunction.
DOI: 10.14469/hpc/241
title: QTAIM analysis for the Cr2 complex at the CASSCF(14,14)/6-311G(d) level

description: QTAIM analysis for the Cr2 complex at the CASSCF(14,14)/6-311G(d) level
DOI: 10.14469/hpc/242
title: QTAIM Analysis for C2

description: A CASSCF(12,12)/Def2-TZVPP calculation, with geometry optimisation of C2.
DOI: 10.14469/hpc/243
title: QTAIM analysis of ethyne, HCCH

description: A CASSCF(12,12)/Def2-TZVPP calculation with geometry optimisation of ethyne
DOI: 10.14469/hpc/249
title: Crystal structures containing Sn...Sn bonds

description: Search query and output of CSD search on November 2015 databasde.
DOI: 10.14469/hpc/250
title: QTAIM analysis of system with close H...H contact

description: QTAIM analysis performed using AIMALL.
DOI: 10.14469/hpc/361
title: Substituted ammonium hydroxides

description: A search of the Cambridge structure database (CSD) for instances of quaternary ammonium hydroxides
DOI: 10.14469/hpc/370
title: Crystal structures containing the hydronium cation

description: A search query for the Conquest program and results for the hydronium ion.
DOI: 10.14469/hpc/380
title: Search for Azane oxide

description: A search definition for the Conquest CSD search.