Use? Keyword Description AsOfDate Return data excluding any additions or improvements that were made after the given date (YYYY-MM-DD). This allows for reproducing an earlier query. Note that probably not all nodes support this. AtomInchi The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode atomic and molecular information and facilitate the search and exchange of such such information in databases and on the web. AtomInchiKey InChi key is hashed, fixed-length (currently 27 character) form of International Chemical Identifier (InChI) string describing a given atom/ion/isotope. InChIKeys consist of 14 characters resulting from a hash of the connectivity information of the InChI, followed by a hyphen, followed by 9 characters resulting from a hash of the remaining layers of the InChI, followed by a single character indication the version of InChI used, another hyphen, followed by single checksum character. More information about InChI and InChI Key can be found at http://www.iupac.org/inchi/ AtomIonCharge Ionization stage with 0 for neutral AtomIsoelectronicSequence Atom isoelectrionic sequence AtomMass The atomic mass is the mass of an atom expressed in unified atomic mass unit u. It is defined as 1/12 of the rest mass of an unbound carbon-12 atom in its nuclear and electronic ground state. 1 u = 1.660538782(83)E-27 kg. AtomMassNumber Atomic mass number (A), also called mass number or nucleon number, is the total number of protons and neutrons (together known as nucleons) in an atomic nucleus. Because protons and neutrons both are baryons, the mass number A is identical with the baryon number B as of the nucleus as of the whole atom or ion. The mass number is different for each different isotope of a chemical element. AtomNuclearCharge Atomic number or nuclear charge AtomNuclearSpin The total angular momentum of a nucleus, usually represented as l. For electrons spin and orbital angular momentum are treated separately but particles in a nucleus generally behave as a single entity with intrinsic angular momentum I. Associated with each nuclear spin is a nuclear magnetic moment which produces magnetic interactions with its environment. AtomSpeciesID Reference key generated by the node software that connects processes and states to specific species. Each such key points at a single Species block in the XSAMS structure, AtomStateAuxillary This attribute should be set to true if and only if a state was added to be referenced as energyOrigin of StateEnergy or lowestEnergyStateRef of Nuclear spin isomer and does not actually match the conditions of a query that produced the document. AtomStateComponentComment Sate description involves particular basis in which the wavefunction can be described by a number of components and corresponding quantum numbers. In this case a comment can be added to each component. AtomStateComponentMethod Method for atomic state component AtomStateComponentRef Reference for atomic state component AtomStateCompositionComment Atomic state is describe in particular framework resulting in specific presentation of the wavefunction. This comment is supposed to clarify the basis used for representing the specific state. AtomStateConfigurationLabel String representing configuration in a condensed form. For instance, one may prefer to make use of a short configuration label 2s2.2p instead of providing details of shell populations etc. AtomStateCoreTermJ1J2 J1 or J2 quantum number for atomic core described in J1J2 coupling. AtomStateCoreTermJJ j quantum number for the jj coupling view of an atomic core. AtomStateCoreTermJKJ J quantum number for the JK coupling view of an atomic core. J can be integer or half-integer. AtomStateCoreTermJKK K quantum number for the JK coupling view of an atomic core. K can be integer or half-integer. AtomStateCoreTermJKS2 S2 quantum number for the JK coupling view of an atomic core. S2 is the spin of the "external" term that couples with K to produce J. S2 is usually half-integer. AtomStateCoreTermLKK K quantum number for the LK coupling view of an atomic core. K is the angular momentum of the "final" term is produced by the coupling of the total angular momentum L with the spin of the core S1. K is usually half-integer. AtomStateCoreTermLKL L quantum number for the LK coupling view of an atomic core. L is the total angular momentum. L is integer. AtomStateCoreTermLKLSymbol Core angular momentum symbol???
For example, "p". AtomStateCoreTermLKS2 S2 quantum number for the LK coupling view of an atomic core. S2 is the spin of the "external" term. S2 is usually half-integer. AtomStateCoreTermLSL L quantum number for the LS coupling view of an atomic core. L is the total orbital angular momentum of the core which couples to the total spin S to produce J. L is integer. AtomStateCoreTermLSLSymbol For example, "p". AtomStateCoreTermLSMultiplicity Multiplicity of the core. Multiplicity is 2*S+1, where S is the total spin of the core. AtomStateCoreTermLSS S quantum number for the LS coupling view of an atomic core. S is the total spin which couples with the orbital angular momentum of the core L to produce J. S is integer or half-integer. AtomStateCoreTermLSSeniority Seniority for core electrons. AtomStateCoreTermLabel This string element is used to represent an atomic term in a condensed form, if necessary. For instance, one may prefer to make use of a term label 3P instead of separately indicating the term S and L values. AtomStateCoreTotalAngMom Total angular moment of state core. AtomStateCoupling Coupling scheme used to describe the state. Currently five coupling schemes are supported LS, jj, J1J2, jK and LK. For a detailed description of these and other schemes see, e.g., Atomic Spectroscopy at http://physics.nist.gov/Pubs/AtSpec/index.html AtomStateDescription Good luck AtomStateElementCore Optional AtomicCore element (type AtomicCoreType), that is used to compactly represent the atomic core. For instance, one may prefer to use notation [Ne]3d to describe the excited configuration in a Na-like ion. In this case, it would be sufficient to only indicate the ElementCore element set to "Ne". AtomStateEnergy Energy of the level AtomStateHyperfineConstantA Hyperfine splitting due to magnetic dipole interaction AtomStateHyperfineConstantB Hyperfine splitting due to electric quadrupole interaction AtomStateHyperfineMomentum hyperfine momentum of atomic state AtomStateID ID for an atomic state, e.g. for linking a process to the state AtomStateIonizationEnergy Ionization energy in eV AtomStateKappa Relativistic correction. AtomStateLandeFactor Lande factor AtomStateLifeTime Life time of an atomic state in s. AtomStateMagneticQuantumNumber Magnetic quantum number of a state, can be integer or half-integer, positive and negative. AtomStateMixingCoeff Mixing coefficient is the coefficient in the expansion of a wave function on a specific basis. It could be - squared (non-negative) or signed. The mandatory attribute mixingClass indicates the nature of the mixing coefficient and the specifics of the expansion. AtomStateMixingCoeffClass Mandatory attribute of the mixing coefficient with one of the two values: "squared" or "signed" AtomStateParity State parity. Can have values: "even", "odd" or "undefined" AtomStatePolarizability State polarizability. AtomStateQuantumDefect The quantum defect is a correction applied to the potential to account for the fact that the inner electrons do not entirely screen the corresponding charge of the nucleus. It is particularity important for atoms with single electron in the outer shell. AtomStateRef The bibliographical references for a particular atomic state. AtomStateShellID Atomic shell ID generated by a database. AtomStateShellKappa Relativistic correction. AtomStateShellNumberOfElectrons Number of electrons in a specific shell. AtomStateShellOrbitalAngMom Shell orbital angular momentum AtomStateShellOrbitalAngMomSymbol Shell angular momentum symbol?. AtomStateShellPairID ID for a pair of shells for mixed states assigned by a database. AtomStateShellPairShell1ID ID for shell1 in a pair of shells assigned by a database. AtomStateShellPairShell1Kappa Relativistic correction for shell 1 in a pair. AtomStateShellPairShell1NumberOfElectrons Number of electrons in shell 1 in a pair. AtomStateShellPairShell1OrbitalAngMom Orbital angular momentum of shell 1 in a pair. AtomStateShellPairShell1OrbitalAngmomSymbol Orbital angular momentum symbol for shell 1 in a pair. AtomStateShellPairShell1Parity Parity of shell 1 in a pair. AtomStateShellPairShell1QN Principal quantum number of shell 1 in a pair. AtomStateShellPairShell1TermJ1J2 J1 or J2 in J1J2 coupling for shell 1 in a pair. Can be integer of half-integer. AtomStateShellPairShell1TermJJ j in jj coupling for shell 1 in a pair. Could be integer or half-integer. AtomStateShellPairShell1TermJKJ j in jK coupling for shell 1 in pair. Could be integer or half-integer. AtomStateShellPairShell1TermJKK K in jK coupling for shell 1 in a pair. Could be integer or half-integer. AtomStateShellPairShell1TermJKS2 S2 (spin of external electrons) in jK coupling for shell 1 in a pair. Could be integer or half-integer. AtomStateShellPairShell1TermLKK K in LK coupling for shell 1 in a pair. Could be integer or half-integer.. AtomStateShellPairShell1TermLKL L in LK coupling for shell 1 in a pair. Could be integer or 0. AtomStateShellPairShell1TermLKLSymbol Orbital angular momentum symbol in LK coupling for shell 1 in a pair. AtomStateShellPairShell1TermLKS2 S2 (spin of external electrons) in jK coupling for shell 1 in a pair. Could be integer or half-integer. AtomStateShellPairShell1TermLSL L in LS coupling for shell 1 in a pair. Could be integer or 0. AtomStateShellPairShell1TermLSLSymbol Orbital angular momentum symbol in LS coupling for shell 1 in a pair. AtomStateShellPairShell1TermLSMultiplicity Multiplicity (2s+1) for shell 1 in a pair in LS coupling. Positive integer. AtomStateShellPairShell1TermLSS Spin for shell 1 in a pair in LS coupling. Non-negative integer or half-integer. AtomStateShellPairShell1TermLSSeniority Seniority for shell 1 in a pair in LS coupling. Non-negative integer. AtomStateShellPairShell1TermLabel Term label for shell 1. AtomStateShellPairShell1TotalAngMom Total angular momentum J for shell 1 in a pair. Could be non-negative integer or half-integer. AtomStateShellPairShell2ID ID for shell2 in a pair of shells assigned by a database. AtomStateShellPairShell2Kappa Relativistic correction for shell 2 in a pair. AtomStateShellPairShell2NumberOfElectrons Number of electrons in shell 2 in a pair. AtomStateShellPairShell2OrbitalAngMom Orbital angular momentum of shell 2 in a pair. AtomStateShellPairShell2OrbitalAngMomSymbol Orbital angular momentum symbol for shell 2 in a pair. AtomStateShellPairShell2Parity Parity of shell 2 in a pair. AtomStateShellPairShell2QN Principal quantum number of shell 2 in a pair. AtomStateShellPairShell2TermJ1J2 J1 or J2 in J1J2 coupling for shell 2 in a pair. Can be integer of half-integer.. AtomStateShellPairShell2TermJJ j in jj coupling for shell 2 in a pair. Could be integer or half-integer. AtomStateShellPairShell2TermJKJ j in jK coupling for shell 2 in a pair. Could be integer or half-integer.. AtomStateShellPairShell2TermJKK K in jK coupling for shell 2 in a pair. Could be integer or half-integer. AtomStateShellPairShell2TermJKS2 S2 (spin of external electrons) in jK coupling for shell 2 in a pair. Could be integer or half-integer. AtomStateShellPairShell2TermLKK K in LK coupling for shell 2 in a pair. Could be integer or half-integer. AtomStateShellPairShell2TermLKL L in LK coupling for shell 2 in a pair. Could be integer or 0. AtomStateShellPairShell2TermLKLSymbol Orbital angular momentum symbol in LK coupling for shell 2 in a pair. AtomStateShellPairShell2TermLKS2 S2 (spin of external electrons) in jK coupling for shell 2 in a pair. Could be integer or half-integer. AtomStateShellPairShell2TermLSL L in LK coupling for shell 2 in a pair. Could be integer or 0. AtomStateShellPairShell2TermLSLSymbol Orbital angular momentum symbol in LS coupling for shell 2 in a pair. AtomStateShellPairShell2TermLSMultiplicity Multiplicity (2s+1) for shell 2 in a pair in LS coupling. Positive integer. AtomStateShellPairShell2TermLSS Spin for shell 2 in a pair in LS coupling. Non-negative integer or half-integer. AtomStateShellPairShell2TermLSSeniority Seniority for shell 2 in a pair in LS coupling. Non-negative integer. AtomStateShellPairShell2TermLabel Term label for shell 2. AtomStateShellPairShell2TotalAngMom Total angular momentum J for shell 2 in a pair. Could be non-negative integer or half-integer. AtomStateShellPairTermJ1J2 J1J2 quantum numbers for atomic state shell pair term AtomStateShellPairTermJJ JJ quantum numbers for atomic state shell pair term AtomStateShellPairTermJKJ JkJ quantum numbers for atomic state shell pair term AtomStateShellPairTermJKK JKK quantum numbers for atomic state shell pair term AtomStateShellPairTermJKS2 JKS2 quantum numbers for atomic state shell pair term AtomStateShellPairTermLKK LKK quantum numbers for atomic state shell pair term AtomStateShellPairTermLKL LKL quantum numbers for atomic state shell pair term AtomStateShellPairTermLKLSymbol Symbol for LKL quantum numbers for atomic state shell pair term AtomStateShellPairTermLKS2 LKS2 quantum numbers for atomic state shell pair term AtomStateShellPairTermLSL LSL quantum numbers for atomic state shell pair term AtomStateShellPairTermLSLSymbol Symbol for LSL quantum numbers for atomic state shell pair term AtomStateShellPairTermLSMultiplicity Multiplicity for LS in atomic state shell pair term AtomStateShellPairTermLSS LSS quantum numbers for atomic state shell pair term AtomStateShellPairTermLSSeniority Seniority of LSS for atomic state shell pair term AtomStateShellPairTermLabel Label for atomic state shell pair term AtomStateShellParity Parity of atomic state shell AtomStateShellPrincipalQN Shell principal Quantum number AtomStateShellTermJ1J2 J1J2 quantum numbers of atomic state shell AtomStateShellTermJJ JJ quantum numbers of atomic state shell AtomStateShellTermJKJ , AtomStateShellTermJKS JKS quantum numbers of atomic state shell AtomStateShellTermK K quantum number of atomic state shell AtomStateShellTermLKK LKK quantum numbers of atomic state shell AtomStateShellTermLKL LKL quantum numbers of atomic state shell AtomStateShellTermLKLSymbol Symbol for LKL quantum numbers of atomic state shell AtomStateShellTermLKS2 LKS2 quantum numbers of atomic state shell AtomStateShellTermLSL LSL quantum numbers of atomic state shell AtomStateShellTermLSLSymbol Symbol for LSL quantum numbers of atomic state shell AtomStateShellTermLSMultiplicity Multiplicity of LS quantum numbers of atomic state shell AtomStateShellTermLabel Term Label of atomic state shell AtomStateShellTermS S quantum number of atomic state shell AtomStateShellTermSeniority Seniority of atomic state shell AtomStateShellTotalAngMom Total angular momentum of atomic state shell AtomStateStatisticalWeight Statistical weight of atomic state AtomStateSuperShellNumberOfElectrons Number of electrons in atomic state super shell AtomStateSuperShellPrincipalQN Principal Quantum number for supershell AtomStateTermJ1J2 J1 or J2 quantum number for atomic core described in J1J2 coupling. AtomStateTermJJ JJ quantum numbers of atomic state AtomStateTermJKJ JKJ quantum numbers of atomic state AtomStateTermJKK JKK quantum numbers of atomic state AtomStateTermJKS JKS quantum numbers of atomic state AtomStateTermLKK LKK quantum numbers of atomic state AtomStateTermLKL LKL quantum numbers of atomic state AtomStateTermLKLSymbol Symbol for LKL quantum numbers of atomic state AtomStateTermLKS2 LKS2 quantum numbers of atomic state AtomStateTermLSL LSL quantum numbers of atomic state AtomStateTermLSLSymbol Symbol for LSL quantum numbers of atomic state AtomStateTermLSMultiplicity Multiplicity of LS for atomic state AtomStateTermLSS LSS quantum numbers of atomic state AtomStateTermLSSeniority Seniority of LSS quantum numbers of atomic state AtomStateTermLabel Term Label for atomic state AtomStateTotalAngMom Total angular moment of state core. AtomSymbol Atomic name CollisionBranchingRatio Collision branching ratio CollisionCode string or list of strings with 4-letter code describing process CollisionComment Comment for collision CollisionDataSetComment Comment for collision data set CollisionDataSetDescription Description collision data set CollisionDataSetMethod Method for collision data set CollisionDataSetRef Reference for collision data set CollisionFitDataAccuracy Accuracy for collision fit data CollisionFitDataArgumentDescription Description of argument in collision fit data CollisionFitDataArgumentLowerLimit Lower limit of argument in collision fit data CollisionFitDataArgumentName Name of argument in collision fit data CollisionFitDataArgumentUnits Units of argument in collision fit data CollisionFitDataArgumentUpperLimit Upper Limit of argument in collision fit data CollisionFitDataComment Comment for collision fit data CollisionFitDataFunction reference to Function describing the fit CollisionFitDataMethod Method for collision fit data CollisionFitDataParameter collision fit data parameter CollisionFitDataPhysicalUncertainty Physical uncertainty of collision fit data CollisionFitDataProductionDate production date for collision fit data CollisionFitDataRef Refernce for collision fit data CollisionGroup Collision group label CollisionIAEACode From the "IAEA Classification of Processes", October 2003 CollisionID Collision ID CollisionIntermediateSpecies collision intermediate species CollisionIntermediateState collision intermediate state CollisionMethod Method for collision data CollisionProductSpecies collision product species CollisionProductState collision product state CollisionReactantSpecies collision reactant species CollisionReactantState collision reactant state CollisionRef References for collision CollisionTabulatedData collision tabulated data CollisionTabulatedDataComment collision tabulated data comment CollisionTabulatedDataMethod Method for collision tabulated data CollisionTabulatedDataPhysicalUncertainty Physical uncertainty of collision tabulated data CollisionTabulatedDataProductionDate production date for collision tabulated data CollisionTabulatedDataRef References for collision tabulated data CollisionTabulatedDataReferenceFrame reference frame for collision tabulated data CollisionTabulatedDataX List of tabulated data values CollisionTabulatedDataXAccuracy Accuracy of tabulated data CollisionTabulatedDataXAccuracyComment Comment for X accuracy of collision tabulated data CollisionTabulatedDataXAccuracyErrorFile Filename holding error data CollisionTabulatedDataXAccuracyErrorList List of error values CollisionTabulatedDataXAccuracyErrorListN Number of errors in error list CollisionTabulatedDataXAccuracyErrorValue Single error value CollisionTabulatedDataXAccuracyMethodRef Reference for method of X accuracy in collision tabulated data CollisionTabulatedDataXAccuracyRelative A relative error or not CollisionTabulatedDataXAccuracyType Nature of the error: "arbitrary", "estimated", "systematic" or "statistical"
CollisionTabulatedDataXDataFile Data stored in file. CollisionTabulatedDataXDataList List of tabulated X data values CollisionTabulatedDataXDataListN Number of tabulated X values CollisionTabulatedDataXDescription Description for X in collision tabulated data CollisionTabulatedDataXLinearSequenceIncrement Increment of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) CollisionTabulatedDataXLinearSequenceInitial Initial value of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) CollisionTabulatedDataXLinearSequenceN Number of elements in Linear Sequence CollisionTabulatedDataXParameter Parameter X in collision tabulated data CollisionTabulatedDataXUnits Units of tabulated X values. CollisionTabulatedDataY List of tabulated data values CollisionTabulatedDataYAccuracy Accuracy of tabulated data CollisionTabulatedDataYAccuracyComment Comment for Y accuracy of collision tabulated data CollisionTabulatedDataYAccuracyErrorFile Filename holding error data CollisionTabulatedDataYAccuracyErrorList List of error values CollisionTabulatedDataYAccuracyErrorListN Number of errors in error list CollisionTabulatedDataYAccuracyErrorValue Single error value CollisionTabulatedDataYAccuracyMethod Method for Y accuracy in collision tabulated data CollisionTabulatedDataYAccuracyMethodRef Reference for method of Y accuracy in collision tabulated data CollisionTabulatedDataYAccuracyRelative A relative error or not CollisionTabulatedDataYAccuracyType Nature of the error: "arbitrary", "estimated", "systematic" or "statistical" CollisionTabulatedDataYDataFile Data stored in file. CollisionTabulatedDataYDataList List of tabulated Y data values CollisionTabulatedDataYDataListN Number of tabulated Y values CollisionTabulatedDataYDescription Description for Y in collision tabulated data CollisionTabulatedDataYLinearSequenceIncrement Increment of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) CollisionTabulatedDataYLinearSequenceInitial Initial value of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) CollisionTabulatedDataYLinearSequenceN Number of elements in Linear Sequence CollisionTabulatedDataYParameter Parameter Y in collision tabulated data CollisionTabulatedDataYUnits Units for tabulated Y values CollisionThreshold collision threshold CollisionUserDefinition Defining/describing the collisional process CrossSectionBandCentre The centre wavenumber, wavelength, etc. of a feature in an tabulated cross section CrossSectionBandModeComment Comment on cross section band mode CrossSectionBandModeDeltaV List of dV values CrossSectionBandModeDeltaVID ID of a normal mode when referenced in the assignment of a band in an assigned cross section CrossSectionBandModeMethod Method for cross section band mode CrossSectionBandModeName A string, optionally identifying a band in an assigned cross section, e.g. "asymmetric stretch" CrossSectionBandName cross section band name CrossSectionBandWidth The width of an assigned feature in a tabulated cross section (in units of wavenumber, wavelength, etc.) CrossSectionDescription A string describing the cross section being given in a CrossSection element, e.g. 'IR absorption cross section' CrossSectionEnvironment Reference to an Environment ID describing the environment applicable to this cross section CrossSectionGroup cross section group CrossSectionID ID label for this cross section data CrossSectionProcess ??? CrossSectionSpecies A reference to the ID of a species contributing to this cross section CrossSectionState ??? CrossSectionX A list of whitespace-delimited values of the independent variable (e.g. wavelength) against which the cross section is given CrossSectionXDataFile Datafile containing X data. CrossSectionXError An error (accuracy) applying to each and every data point in the Cross section independent variable data series CrossSectionXErrorList A list of errors (accuracy values), separated by whitespace, one for each of the data points listed in the cross section independent variable data series (e.g. wavenumber) CrossSectionXLinearCount The length of the linear series X_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values. CrossSectionXLinearIncrement The increment step in the linear series X_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values. CrossSectionXLinearInitial The initial value in the linear series X_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values. CrossSectionXName The name of the independent variable against which the cross section is measured (e.g. wavenumber) CrossSectionXUnit The units of the independent variable against which the cross section is measured (e.g. 1/cm) CrossSectionY A whitespace-delimited list of data points comprising the cross section CrossSectionYDataFile Datafile containing Y data. CrossSectionYError A single error (accuracy) value applying to each and every data point of the cross section CrossSectionYErrorList A white-space delimited list of error (accuracy) values for each data point given for the cross section CrossSectionYLinearCount The length of the linear series Y_i = initial + increment * i, giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values CrossSectionYLinearIncrement The increment in the linear series Y_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values CrossSectionYLinearInitial The initial valie of the linear series Y_i = initial + increment * i, giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values CrossSectionYName Name of the Cross Section parameter given (e.g. 'sigma') CrossSectionYUnit Units of the cross section (e.g. 'Mb', 'arbitrary', 'km/mol') EnvironmentComment Comment on environment EnvironmentID An ID of the form "Exxx" identifying this Environment EnvironmentRef A reference to the ID, of the form 'Exxx', identifying the environment referenced here EnvironmentSpecies A species contributing to an Environment EnvironmentSpeciesConcentration The concentration of a species contributing to an Environment EnvironmentSpeciesMoleFraction The mole fraction of a species contributing to an Environment EnvironmentSpeciesName The name of a species contributing to an Environment EnvironmentSpeciesPartialPressure The partial pressure of a species contributing to an Environment EnvironmentSpeciesRef The reference to an ID of a species contributing to an Environment EnvironmentTemperature Environment temperature EnvironmentTotalNumberDensity The total number density of particles comprising an Environment EnvironmentTotalPressure Environment total pressure FunctionArgumentDescription Description of the function to an argument FunctionArgumentLowerLimit The lower limit of validity for this argument to the fit or model function FunctionArgumentName The name of this argument to the fit or model function FunctionArgumentUnits The units of this argument to the fit or model function FunctionArgumentUpperLimit The upper limit of validity for this argument to the fit or model function FunctionComputerLanguage The language the functional expression is written in FunctionDescription A description of this function FunctionExpression The actual function definition FunctionID A unique identifier for this function, of the form 'Fxxx' FunctionName The name of this function FunctionParameterDescription A description of this parameter to the fit or model function FunctionParameterName A name of this parameter to the fit or model function FunctionParameterUnits A units of this parameter to the fit or model function FunctionReferenceFrame reference frame for function FunctionSourceCodeURL URL for function source code FunctionSourceRef Reference for function source FunctionYDescription Description of Y in function FunctionYLowerLimit Lower limit for Y in function FunctionYName The left-hand side of the function definition (y = ...) FunctionYUnits Units for Y in function FunctionYUpperLimit Upper limit for Y in function Inchi The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode atomic and molecular information and facilitate the search and exchange of such such information in databases and on the web. InchiKey InChi key is hashed, fixed-length (currently 27 character) form of International Chemical Identifier (InChI) string describing a given atom/ion/isotope. InChIKeys consist of 14 characters resulting from a hash of the connectivity information of the InChI, followed by a hyphen, followed by 9 characters resulting from a hash of the remaining layers of the InChI, followed by a single character indication the version of InChI used, another hyphen, followed by single checksum character. More information about InChI and InChI Key can be found at http://www.iupac.org/inchi/ IonCharge Species charge, >0 for ionized species (positive charge), <0 for negative charge (excess electrons), 0 for neutral. MethodCategory Method category. Allowed values are: experiment, theory, ritz, recommended, evaluated, empirical, scalingLaw, semiempirical, compilation, derived
MethodComment Comment on Method MethodDescription Description of method MethodID Method ID MethodRef References for method MoleculeBasisState A single basis state in the description of a molecular state as an expansion in some basis MoleculeBasisStateComment A comment relating to this basis state MoleculeBasisStateID The ID for this basis state MoleculeBasisStateMethod Method relating to this basis state MoleculeBasisStateRef A source (reference) for this basis state MoleculeBasisStates The basis states for a set of molecular states expressed as a linear combination on some basis MoleculeBasisStatesComment A Comment relating to this set of Basis states MoleculeBasisStatesMethod A Method relating to this set of Basis states MoleculeBasisStatesRef One or more source references relating to this set of Basis states MoleculeCASRegistryNumber CAS registry number of molecule MoleculeCNPIGroup CNPI group of molecule MoleculeChemicalName Conventional molecule name, e.g. CO2, NH3, Feh (may not be unique) MoleculeComment Comment on molecule MoleculeIUPACName IUPAC name of molecule MoleculeInchi Inchi of molecule MoleculeInchiKey InchiKey if molecule MoleculeIonCharge Molecule ion charge MoleculeMolecularWeight molecular weight MoleculeNormalModeDisplacementVectorComment Comments concerning this normal mode's displacement vectors MoleculeNormalModeDisplacementVectorMethod Method for displacement vector in molecule normal mode MoleculeNormalModeDisplacementVectorRef A reference to the atom in the molecule's structure to which this displacement vector applies MoleculeNormalModeDisplacementVectorX3 The x-component of this atom's displacement vector MoleculeNormalModeDisplacementVectorY3 The y-component of this atom's displacement vector MoleculeNormalModeDisplacementVectorZ3 The z-component of this atom's displacement vector MoleculeNormalModeElectronicState A reference to the electronic state within which this normal mode applies MoleculeNormalModeHarmonicFrequency The harmonic frequency of a normal mode. MoleculeNormalModeID The ID of this normal mode MoleculeNormalModeIntensity Normal mode intensity MoleculeNormalModeMethod Method for molecule normal mode MoleculeNormalModePointGroupSymmetry The symmetry species of this normal mode within the point group of the molecule in the specified electronic state MoleculeNormalModeRef References for molecule normal mode MoleculeOrdinaryStructuralFormula The ordinary structural formula, as it is usually written, for the molecule MoleculePartitionFunction List of temperatures for which the partition functions are specified. MoleculePartitionFunctionNSILowestEnergyStateRef Reference to the lowest rovibronic state of the nuclear spin isomer for which the partition functions are specified MoleculePartitionFunctionNSILowestRoVibSym Symmetry of the lowest rovibronic state of the nuclear spin isomer. MoleculePartitionFunctionNSIName Name of the nuclear spin isomer for which the partition functions are specified MoleculePartitionFunctionNSISymGroup Symmetry group in which the symmetry of lowest rovibronic state of the nuclear spin isomer is specified MoleculePartitionFunctionQ List of partition functions MoleculePartitionFunctionUnit Unit(s) in which the temperatures for partition functions are given MoleculeProtonation molecule pronotation MoleculeQNElecStateLabel A label identifying the molecule's electronic state, e.g. 'X', 'A', 'b' MoleculeQNF The molecular state quantum number for total angular momentum including nuclear spin MoleculeQNF1 The molecular state quantum number for angular momentum including hyperfine coupling with one nuclear spin, F1 = J + I1 MoleculeQNF1nuclSpin Identifier for the nucleus coupling its spin to give F1: F1 = J + I1 MoleculeQNF2 The molecular state quantum number for angular momentum including hyperfine coupling with the second of two nuclear spins: F2 = F1 + I2 MoleculeQNF2nuclSpin Identifier for the second nucleus coupling its spin to give F2: F2 = F1 + I2 MoleculeQNFj The Fj quantum number, for some intermediate nuclear spin coupling: Fj = Fj-1 + Ij (j>1), or Fj = J + Ij (j=1) MoleculeQNFjj The integer j, identifying the order of this nuclear spin coupling where several nuclear spins couple: Fj = Fj-1 + Ij (j>1) MoleculeQNFjnuclSpin ID of the nuclear spin coupling to give quantum number Fj MoleculeQNFnuclSpin ID of the nuclear spin coupling to give quantum number F, the total angular momentum (including nuclear spin). MoleculeQNI The total nuclear spin quantum number for a coupled set of identical nuclear spins, I = I1 + I2 + ... MoleculeQNInuclSpin QNI nuclear spin of molecule MoleculeQNJ The molecular J quantum number for total angular momentum excluding nuclear spin MoleculeQNK K is the quantum number associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis. MoleculeQNKa Ka is the rotational quantum label of an asymmetric top molecule, correlating to K in the prolate symmetric top limit. MoleculeQNKc Kc is the rotational quantum label of an asymmetric top molecule, correlating to K in the oblate symmetric top limit. MoleculeQNLambda Lambda is the quantum number associated with the magnitude of the projection of the total electronic orbital angular momentum, L, onto the molecular axis. MoleculeQNN N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S. MoleculeQNOmega Omega is the quantum number associated with the projection of the total angular momentum (excluding nuclear spin), J, onto the molecular axis. MoleculeQNS S is the quantum number associated with the total electronic spin angular momentum. MoleculeQNSigma Sigma is the quantum number associated with the magnitude of the projection of S onto the molecular axis. MoleculeQNSpinComponentLabel SpinComponentLabel is the positive integer identifying the spin-component label, Fx, where x=1,2,3,... in order of increasing energy for a given value of J - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950. MoleculeQNasSym a/s-symmetry: the symmetry of the rovibronic wavefunction, 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of identical nuclei MoleculeQNelecInv elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system ('g' or 'u') MoleculeQNelecRefl The parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system (equivalent to inversion through the molecular centre of mass in the laboratory coordinate system), '+' or '-' MoleculeQNelecSym Symmetry species of the electronic wavefunction MoleculeQNelecSymGroup a string identifying the symmetry group this species belongs to MoleculeQNkronigParity kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, 'e' or 'f' MoleculeQNl The vibrational angular momentum quantum number, l MoleculeQNl2 For linear triatomic molecules, the vibrational angular momentum quantum number associated with the nu2 bending vibration: l2 = v2, v2-2, ..., 1 or 0 MoleculeQNli The vibrational angular momentum quantum number, l_i, associated with a degenerate vibrational mode, nu_i: li = vi, vi-2, ..., 1 or 0 MoleculeQNliMode An integer identifying the degenerate vibrational mode to which the li quantum number belongs MoleculeQNparity Total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation, '+' or '-' MoleculeQNr r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known. MoleculeQNrName A name, identifying the ranking label, r MoleculeQNrotSym rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group. MoleculeQNrotSymGroup The symmetry group used in giving the rotational symmetry species label MoleculeQNrovibSym Symmetry species of the rovibrational wavefunction, rotSym x vibSym, in some appropriate symmetry group MoleculeQNrovibSymGroup a string identifying the symmetry group this species belongs to MoleculeQNv For diatomic molecules, the vibrational quantum number, v MoleculeQNv1 The v1 vibrational quantum number. MoleculeQNv2 The v2 vibrational quantum number. MoleculeQNv3 The v3 vibrational quantum number. MoleculeQNvi The vi vibrational quantum number for the ith normal mode MoleculeQNviMode An integer identifying the vibrational normal mode for the vi quantum number MoleculeQNvibInv vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system. Only really necessary for molecules with a low barrier to such an inversion (for example, NH3), 's' or 'a'. MoleculeQNvibRefl vibRefl is the parity of the vibrational wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system, '+' or '-'. MoleculeQNvibSym Vibrational wavefunction symmetry species MoleculeQNvibSymGroup The symmetry group used to specify the vibrational wavefunction symmetry species MoleculeQnCase Case name for the case-by-case molecular state description MoleculeSpeciesID ID for the molecular species MoleculeStableMolecularProperties Molecular properties such as molecular weight MoleculeStateAuxillary This attribute should be set to true if and only if a state was added to be referenced as energyOrigin of StateEnergy or lowestEnergyStateRef of Nuclear spin isomer and does not actually match the conditions of a query that produced the document. MoleculeStateDescription A text description of this molecular state MoleculeStateEnergy The energy of a molecular state MoleculeStateEnergyOrigin A string identifying where the origin is taken for the energy of this molecular state MoleculeStateExpansionCoeff Coefficient for a basis state MoleculeStateExpansionCoeffStateRef Reference to the ID of this basis state MoleculeStateExpansionComments Comments on state expansion of molecule MoleculeStateExpansionMethodRef Reference to a specific method MoleculeStateExpansionSourceRef One or more source references - these entries should match the sourceID attributes of the Sources. MoleculeStateFullyAssigned A boolean value, asserting that the state is fully assigned (true) or not (false) MoleculeStateID A string, of the form 'Sxxx' identifying this molecular state MoleculeStateLifeTime Molecular state lifetime in seconds MoleculeStateMixingCoefficient Mixing coefficient of molecular state MoleculeStateNSILowestEnergyStateRef Reference to the state of this spin isomer having the lowest energy MoleculeStateNSILowestRoVibSym The symmetry species of the rovibronic wavefunction of the lowest state of the nuclear spin isomer MoleculeStateNSIName Spin isomer conventional name, like 'ortho','para','meta','A','E'.
MoleculeStateNSISymGroup The symmetry group used by MoleculeStateNSILowRoVibSym MoleculeStateNuclearSpinIsomer Nuclear spin isomer (symmetry) of a molecular state. Can take values like ‘ortho’,’para’,’A’,’E’,’meta’, etc. MoleculeStateNuclearStatisticalWeight Nuclear statistical weight for a given molecular energy level MoleculeStateParameterMatrix A space-separated list of values for the matrix. For an arbitrary matrix, it has nrows*ncols entries. For a diagonal matrix there are nrows=ncols entries. For a symmetric matrix there are nrows(nrows+1)/2 entries etc. MoleculeStateParameterMatrixColRefs This is a space-separated list of column names for the parameter matrix, as many as there are columns. MoleculeStateParameterMatrixForm Molecular State parameter on matrix form; the matrix' form, such as "symmetric", "diagonal" etc. MoleculeStateParameterMatrixNcols Molecular State parameters in matrix form; number of matrix columns MoleculeStateParameterMatrixNrows Molecular state parameter data on matrix form, number of rows in matrix MoleculeStateParameterMatrixRowRefs This is a space-separated list of row names for the parameter matrix, as many as there are rows. MoleculeStateParameterMatrixUnits Molecular State parameters, units for data on matrix data form MoleculeStateParameterMatrixValues Molecular State parameter on matrix form; type of matrix values: "real", "imaginary" or "complex". MoleculeStateParameterValueData State parameter with a specific value MoleculeStateParameterVectorDataUnits Molecular State vector data units MoleculeStateParameterVectorRef Molecular State parameter reference string giving context. MoleculeStateParameterVectorX3 Molecular State parameter vector coordinate X MoleculeStateParameterVectorY3 Molecular State parameter vector coordinate Y MoleculeStateParameterVectorZ3 Molecular State parameter vector coordinate Z MoleculeStateParameters Additional parameters of molecular state MoleculeStateParity Parity of molecular state MoleculeStateQuantumNumbers Quantum numbers of molecular state MoleculeStateTotalStatisticalWeight Total statistical weight (degeneracy) for a given molecular energy level MoleculeStoichiometricFormula Molecular stoichiometric formula MoleculeStructure The molecular structure, as defined in CML MoleculeURLFigure URL to figure of mulecule NodeID A unique string for each VAMDC node. For example used for xsams-internal referencing. This MUST be filled. NonRadTranComment Comment on non-radiative transition NonRadTranEnergy energy of non-radiative transition NonRadTranGroup non-radiative transition group label NonRadTranID non-radiative transition ID NonRadTranLowerState Lower state of the transition NonRadTranMethod Method for non-radiative transition NonRadTranProbability probability of non-radiative transition NonRadTranProcess Process of non-radiative transition NonRadTranRef References for non-radiative transition NonRadTranSpecies Species of non-radiative transition NonRadTranType Type of non-radiative transition NonRadTranUpperState Upper state of the transition NonRadTranWidth width of non-radiative transition ParticleCharge Particle Charge ParticleComment Comment on particle ParticleMass Particle mass ParticleMethod Method for particle data ParticleName Particle name, one of photon, electron, muon, positron, neutron, alpha, cosmic ParticlePolarization Particle polarization ParticleRef References for particle data ParticleSpeciesID Particle species ID ParticleSpin Particle spin RadTransBroadeningDoppler Only Restrictable (not NULL) to make a query where there is Broadening information. RadTransBroadeningDopplerComment Comments relating to this Doppler broadening process RadTransBroadeningDopplerEnvironment A reference to an Environment ID, describing the environment (in particular, temperature) for this Doppler broadening process RadTransBroadeningDopplerLineshapeName The name of the lineshape resulting from this Doppler broadening process ('gaussian', most likely). RadTransBroadeningDopplerLineshapeParameter A parameter to the Doppler lineshape RadTransBroadeningDopplerLineshapeParameterName The name of a parameter for the Doppler lineshape. RadTransBroadeningDopplerMethod A reference to the method by which this Doppler broadening process is determined. RadTransBroadeningDopplerRef A source reference for Doppler broadening process. RadTransBroadeningInstrument Only Restrictable (not NULL) to make a query where there is Broadening information. RadTransBroadeningInstrumentComment Comments relating to instrumental line broadening RadTransBroadeningInstrumentEnvironment The ID of an Environment element, describing the environment of the intstrumental broadening process RadTransBroadeningInstrumentLineshapeName Instrument broadening lineshape name RadTransBroadeningInstrumentLineshapeParameter An instrument broadening lineshape parameter RadTransBroadeningInstrumentLineshapeParameterName The name of a parameter used in the description of an instrument-broadening lineshape. RadTransBroadeningInstrumentMethod A reference to the Method by which the instrument-broadening process is determined. RadTransBroadeningInstrumentRef A Source reference for the instrument-broadening process. RadTransBroadeningNatural Only Restrictable (not NULL) to make a query where there is Broadening information. RadTransBroadeningNaturalComment Comments relating to this natural (radiative) broadening process RadTransBroadeningNaturalEnvironment The ID of an Environment element, describing the environment of this natural broadening process RadTransBroadeningNaturalLineshapeName The name of the line shape used to describe this natural line broadening RadTransBroadeningNaturalLineshapeParameter A broadening parameter for natural broadening. RadTransBroadeningNaturalLineshapeParameterName The name of natural broadening parameters. RadTransBroadeningNaturalMethod A reference to the Method by which this natural broadening line shape was determined RadTransBroadeningNaturalRef A Source reference for this natural broadening line shape RadTransBroadeningPressure Only Restrictable (not NULL) to make a query where there is Broadening information. RadTransBroadeningPressureComment Comments relating to this pressure broadening process RadTransBroadeningPressureEnvironment A reference to the Environment element describing the environment (temperature, pressure, composition) of this pressure broadening process RadTransBroadeningPressureLineshapeName The name of the line shape used to describe the line broadening by pressure-broadening. RadTransBroadeningPressureLineshapeParameter A parameter to the pressure-broadened line shape. RadTransBroadeningPressureLineshapeParameterFitArgumentDescription list of argument descriptions RadTransBroadeningPressureLineshapeParameterFitArgumentFunction Fit argument function for pressure broadening RadTransBroadeningPressureLineshapeParameterFitArgumentLowerLimit list of argument lower limits RadTransBroadeningPressureLineshapeParameterFitArgumentName List of argument names RadTransBroadeningPressureLineshapeParameterFitArgumentUnits List of argument units RadTransBroadeningPressureLineshapeParameterFitArgumentUpperLimit list of argument upper limits RadTransBroadeningPressureLineshapeParameterFitParameterName Fit parameter name for pressure broadening RadTransBroadeningPressureLineshapeParameterName The name of this parameter to the pressure-broadened line shape. RadTransBroadeningPressureMethod A reference to the Method by which this pressure-broadened line shape was determined. RadTransBroadeningPressureRef A Source reference for this pressure-broadened line shape. RadTransComment Comment on radiative transition RadTransEffectiveLandeFactor Effective Lande factor for a given transition RadTransEnergy The energy of a radiative transition RadTransFrequency Radiative transition frequency. RadTransGroup Radiative transition group label RadTransID Transition ID RadTransLowerStateRef Reference to the lower State of this radiative transition. RadTransProbabilityA The Einstein coefficient for spontaneous radiative de-excitation (emission) A. RadTransProbabilityIdealisedIntensity idealized intensity of radiative transition RadTransProbabilityKind Kind of probability of radiative transition RadTransProbabilityLineStrength Line profile-integrated absorption for transition between two energy levels. Line strength K = h𝛎 / 4π; (n1 B12 - n2 B21) RadTransProbabilityLog10WeightedOscillatorStrength weighted oscillator strength (log) of radiative transition RadTransProbabilityOscillatorStrength oscillator strength of radiative transition RadTransProbabilityWeightedOscillatorStrength weighted oscillator strength of radiative transition RadTransProcess Transition process, deexcitation or excitation RadTransRefs References for radiative transition RadTransShifting The pressure-shifting process for a radiative transition. RadTransShiftingComment Comments relating to this pressure-shifting process. RadTransShiftingEnv A reference to an Environment element giving the environment (pressure, temperature, composition) in which this pressure-shifting process occurs. RadTransShiftingMethod Reference to the Method by which this pressure-shifting process was determined. RadTransShiftingName Shifting name of radiative transition RadTransShiftingParam Shifting parameter value RadTransShiftingParamFitArgumentDescription list of argument descriptions RadTransShiftingParamFitArgumentLowerLimit list of argument lower limits RadTransShiftingParamFitArgumentName List of argument names RadTransShiftingParamFitArgumentUnits List of argument units RadTransShiftingParamFitArgumentUpperLimit list of argument upper limits RadTransShiftingParamFitFunction Shifting fit function for radiative transition RadTransShiftingParamFitParameter Fit parameter for shift in radiative transition RadTransShiftingParamFitParameterName Fit parameter name for shift in radiative transition RadTransShiftingParamName Parameter name for shift in radiative transition RadTransShiftingRef Reference to a Source for this pressure-shifting process. RadTransSpeciesRef References for species in radiative transition RadTransTransitionType A string, 'excitation' or 'deexcitation', determining whether a radiative transition is given in absorption or emission respectively RadTransUpperStateRef The upper state for the transition RadTransWavelength Radiative transition vacuum wavelength RadTransWavelengthAirToVac The vactor to convert air wavelength to vacuum RadTransWavelengthEnv The environment reference which the wavelength was measured in RadTransWavelengthVacuum Boolean whether the wavelength is in vacuum (default) or not. RadTransWavenumber Radiative transition wavenumber. SolidComment Comment on solid SolidLayerComment Comment on solid layer SolidLayerComponentComment Comment on solid layer component SolidLayerComponentElementSymbol Element symbol of solid layer component SolidLayerComponentMethod Method for solid layer component SolidLayerComponentNuclearCharge Nuclear charge of solid layer component SolidLayerComponentPercentage Percentage of solid layer component SolidLayerComponentRef References for solid layer component SolidLayerComponentStochiometricValue Stochiometric value of solid layer component SolidLayerName Solid layer name SolidLayerTemperature Solid layer temperature SolidLayerThickness Solid layer thickness SolidLayerTopology Solid layer topology SolidMethod Method for solid data SolidRef References for solid data SolidSpeciesID Solid species ID SourceArticleNumber Article number SourceAuthorName Name of one of the authors SourceCategory Type of publication, e.g. journal, book etc. SourceComments Comments and notes connected with a Source (reference) SourceDOI Digital Object Identifier of bibliography source SourceID Source ID SourceName E.g. JQSRT SourcePageBegin Starting page number SourcePageEnd Source page end SourceTitle Full title of the paper SourceURI Webb link to the publication SourceVolume Volumen number SourceYear Publication Year SpeciesID Node-specific species identifier, last measure to uniquely identify species if any other identifiers collide StateEnergy Energy of the level StateLifeTime Life time of an atomic state in s. StateStatisticalWeight statistical weight of a state VAMDCSpeciesID Internal VAMDC species identifier, inchikey plus suffix, used in case inchikeys collide for molecules.
