InternalEnergyCarbonAtoms

Activity information for uploading the internal symmetry definitions

{

"descr-filestaging": {

"dataset:purpose-filestaging": {

"dataset:purposekey-filestaging": "dataset:PurposeFileStaging",

"dataset:dataconcept-staging": "dataset:ConceptFileStaging"

},

"dataset:keyword-filestaging": [],

"dataset:title-staging": "Read in Internal Symmetry Rules for Carbon Atom",

"dataset:abstract-staging": "Read in Internal Symmetry Rules for Carbon Atom. The source of these rules is an extropolation of TherGas rules for symmetry contributions as outlined in the thesis",

"dcterms:created": "today"

},

"dataset:uploadsrc": "dataset:LocalFileSystem",

"dataset:filesourceformat": "dataset:JThermodynamicSymmetry",

"dataset:fileidentifier": "src/test/java/resources/symmetrydefinition/internal/InternalSymmetryCarbonAtom.xml",

"dataset:filemediatype": "dataset:FileTypeText",

"dcterms:title": "Internal Symmetry Rules for Carbon Atom",

"dataset:filesourcesubtype": "",

"dataset:datasettransactionspecification": {

"dataset:catalogobjectmaintainer": "Administrator",

"dataset:datasetname": "Standard",

"dataset:datasetversion": "1.0",

"dataset:uniquegenericname": "internalSymmetryCarbonAtom"

},

"dcterms:identifier": "initialrepositorylocal",

"dcterms:BibliographicResource": [

{

"datacite:PrimaryResourceIdentifier": "https://doi.org/10.1016/j.energy.2012.01.072",

"dataset:referencestring": "Edward S.Blurock, Valérie Warth, Xavier Grandmougin, Roda Bounaceur, Pierre-Alexandre Glaude, Frédérique Battin-Leclerc (2012). Energy (43) 161-171",

"dataset:referencetitle": "JTHERGAS: Thermodynamic estimation from 2D graphical representations of molecules",

"dc:creator": [

{

"dataset:authorfamilyname": "Blurock",

"dataset:authorgivenname": "Edward S.",

"dataset:authortitle": "dataset:Professor"

},

{

"dataset:authorfamilyname": "Warth",

"dataset:authorgivenname": "Valérie",

"dataset:authortitle": "dataset:Researcher"

},

{

"dataset:authorfamilyname": "Grandmougin",

"dataset:authorgivenname": "Xavier",

"dataset:authortitle": "dataset:Professor"

},

{

"dataset:authorfamilyname": "Bounaceur",

"dataset:authorgivenname": "Roda",

"dataset:authortitle": "dataset:Professor"

},

{

"dataset:authorfamilyname": "Battin-Leclerc",

"dataset:authorgivenname": "Frédérique",

"dataset:authortitle": "dataset:Professor"

}

]

},

{

"datacite:PrimaryResourceIdentifier": "1987",

"dataset:referencestring": "Muller, Chantal, Thesis, Institut National Polytechnique de Lorraine, 1987, Logiciels de Calcul de Grandeurs Thermochimiques de Molecules et de Radicaux Libres en Phase Gazeuse",

"dataset:referencetitle": "Logiciels de Calcul de Grandeurs Thermochimiques de Molecules et de Radicaux Libres en Phase Gazeuse",

"dc:creator": [

{

"dataset:authorfamilyname": "Muller",

"dataset:authorgivenname": "Chantal",

"dataset:authortitle": "dataset:Professor"

}

]

}

]

}

Internal symmetry Definitions

<list>

<dataset:JThermodynamicsSymmetryDefinitionFormat>

<dataset:symmetrydefinition>

<dataset:structuresymmetryfactor>3</dataset:structuresymmetryfactor>

<dataset:structuresymmetrytype>dataset:StructureInternalSymmetry</dataset:structuresymmetrytype>

<dataset:symmetrydefinitionlabel>InternalSymmetry-B(B1)(B2)(B2)(B2)</dataset:symmetrydefinitionlabel>

<dataset:nodegroupdefinition>

<dataset:symdefinitiontype> dataset:SymmetryNodeTypeN </dataset:symdefinitiontype>

<dataset:symgrouplabel> a1 </dataset:symgrouplabel>

<dataset:symnodelabel> 0</dataset:symnodelabel>

</dataset:nodegroupdefinition>

<dataset:nodegroupdefinition>

<dataset:symdefinitiontype> dataset:SymmetryNodeTypeN </dataset:symdefinitiontype>

<dataset:symgrouplabel> a2 </dataset:symgrouplabel>

<dataset:symnodelabel> 1</dataset:symnodelabel>

</dataset:nodegroupdefinition>

<dataset:nodegroupdefinition>

<dataset:symdefinitiontype> dataset:SymmetryNodeTypeN </dataset:symdefinitiontype>

<dataset:symgrouplabel> a3 </dataset:symgrouplabel>

<dataset:symnodelabel> 1</dataset:symnodelabel>

</dataset:nodegroupdefinition>

<dataset:nodegroupdefinition>

<dataset:symdefinitiontype> dataset:SymmetryNodeTypeN </dataset:symdefinitiontype>

<dataset:symgrouplabel> a4 </dataset:symgrouplabel>

<dataset:symnodelabel> 1</dataset:symnodelabel>

</dataset:nodegroupdefinition>

</dataset:symmetrydefinition>

<molecule id="CarbonAtom">

<atomArray>

<atom id="a0" elementType="C" formalCharge="0" />

<atom id="a1" elementType="R" formalCharge="0" />

<atom id="a2" elementType="R" formalCharge="0" />

<atom id="a3" elementType="R" formalCharge="0" />

<atom id="a4" elementType="R" formalCharge="0" />

</atomArray>

<bondArray>

<bond id="b1" atomRefs2="a1 a0" order="S" />

<bond id="b2" atomRefs2="a2 a0" order="S" />

<bond id="b3" atomRefs2="a3 a0" order="S" />

<bond id="b4" atomRefs2="a4 a0" order="S" />

</bondArray>

</molecule>

</dataset:JThermodynamicsSymmetryDefinitionFormat>

</list>