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defaults.xml
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defaults.xml
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<?xml version="1.0" encoding="utf-8"?>
<defaults xmlns="http://www.xml-cml.org/schema" xmlns:me="http://www.chem.leeds.ac.uk/mesmer">
<me:activationEnergy units="kJ/mol" default="NEEDS TO BE CHECKED**">0.0</me:activationEnergy>
<me:preExponential default="NEEDS TO BE CHECKED**">6.00e-12</me:preExponential>
<A default="NEEDS TO BE CHECKED**">6.00e-12</A>
<property dictRef="me:spinMultiplicity" default="true">
<scalar>1</scalar>
</property>
<property dictRef="me:symmetryNumber" default="true">
<scalar>1</scalar>
</property>
<property dictRef="me:frequenciesScaleFactor" default="true">
<scalar>1</scalar>
</property>
<property dictRef="me:ZPE" default="NEEDS TO BE CHECKED**">
<scalar units="kJ/mol">0</scalar>
</property>
<property dictRef="me:RMS_SOC_element" default="NEEDS TO BE CHECKED**">
<scalar units="cm-1">10.0</scalar>
</property>
<property dictRef="me:GradientDifferenceMagnitude" default="NEEDS TO BE CHECKED**">
<scalar units="a.u./Bohr">0.1</scalar>
</property>
<property dictRef="me:GradientReducedMass" default="NEEDS TO BE CHECKED**">
<scalar units="a.m.u.">16.0</scalar>
</property>
<property dictRef="me:Hf0" default="true">
<scalar units="kJ/mol">0</scalar>
</property>
<property dictRef="me:epsilon" default="true">
<scalar>50.0</scalar>
</property>
<property dictRef="me:sigma" default="true">
<scalar>5.0</scalar>
</property>
<me:deltaEDown default="NEEDS TO BE CHECKED**">130.0</me:deltaEDown>
<!--<property dictRef="me:deltaEDown" default="NEEDS TO BE CHECKED**">
<scalar>130.0</scalar>
</property>-->
<property dictRef="me:deltaEDownTExponent" default="true">
<scalar referenceTemperature="298">0.0</scalar>
</property>
<molecule spinMultiplicity="1" default="true"/>
<molecule me:type="deficientReactant excessReactant modelled transitionState sink"
default="IS UNSATISFACTORY. CHOOSE ONE FROM LIST**"></molecule>
<molecule role="deficientReactant excessReactant modelled transitionState sink"
default="IS UNSATISFACTORY. CHOOSE ONE FROM LIST**"></molecule>
<property dictRef="me:MW" default="IS UNSATISFACTORY. A VALUE NEEDS TO BE PROVIDED**">
<scalar>0.0</scalar>
</property>
<me:MCRCMethod default="NEEDS TO BE CHECKED. COULD BE** " name="SimpleRRKM"/>
<me:DOSCMethod default="true" name="ClassicalRotors"/>
<me:DOSCType default="true">external</me:DOSCType>
<!--<me:DistributionCalcMethod default="true">Boltzmann</me:DistributionCalcMethod>-->
<me:DistributionCalcMethod default="true" name="Boltzmann"/>
<me:excessReactantConc default="NEEDS TO BE CHECKED**">2.25e+16</me:excessReactantConc>
<!--<me:precision default="true">double</me:precision>-->
<me:PTpair precision="d" P="1.01E17" T="299" default="true"/>
<me:bathgas default="true">He</me:bathgas>
<me:TInfinity default="true">298</me:TInfinity>
<me:eigenvalues default="true">0</me:eigenvalues>
<me:grainSize units="cm-1" default="true">100</me:grainSize>
<me:energyAboveTheTopHill units="kT" default="true">25</me:energyAboveTheTopHill>
<me:calcMethod default="true" name="simpleCalc"/>
<me:fittingTolerance default="true">0.01</me:fittingTolerance>
<me:fittingIterations default="true">10</me:fittingIterations>
<!--<me:energyTransferModel default="true">ExponentialDown</me:energyTransferModel>-->
<me:energyTransferModel name="ExponentialDown" default="true"/>
<me:MarquardtDerivDelta default="true">1.e-03</me:MarquardtDerivDelta>
<me:MarquardtTolerance default="true">1.e-03</me:MarquardtTolerance>
<me:ConstraintFactor default="true">1.0</me:ConstraintFactor>
<me:ConstraintAddand default="true">0.0</me:ConstraintAddand>
<me:SensitivityAnalysisIterations>10</me:SensitivityAnalysisIterations>
<me:SensitivityAnalysisDelta>2</me:SensitivityAnalysisDelta>
<me:chebMinConc units="particles per cubic centimeter"/>
</defaults>