<?xml version="1.0" encoding="utf-8"?>
<moleculeList xmlns="http://www.xml-cml.org/schema" xmlns:me="http://www.chem.leeds.ac.uk/mesmer">
<!--Entries can be deactivated by adding an attribute active="false"-->
<!--Put alias entries at the top of file-->
<molecule id="oh" ref="OH"/>
<molecule id="He">
<atomArray>
<atom elementType="He"/>
</atomArray>
<propertyList>
<property dictRef="me:epsilon">
<scalar>10.2</scalar>
</property>
<property dictRef="me:sigma">
<scalar>2.55</scalar>
</property>
<property dictRef="me:MW">
<scalar units="amu">4.0</scalar>
</property>
</propertyList>
</molecule>
<molecule id="Ar">
<atomArray>
<atom elementType="Ar"/>
</atomArray>
<propertyList>
<property dictRef="me:epsilon">
<scalar>114</scalar>
</property>
<property dictRef="me:sigma">
<scalar>3.47</scalar>
</property>
<property dictRef="me:MW">
<scalar>39.45</scalar>
<!--Should this be 39.950 as in Wikipedia?-->
</property>
</propertyList>
</molecule>
<molecule id="N2">
<atomArray>
<atom id="a1" elementType="N" />
<atom id="a2" elementType="N" />
</atomArray>
<bondArray>
<bond atomRefs2="a2 a1" order="3"/>
</bondArray>
<propertyList>
<property dictRef="me:epsilon">
<scalar>48.0</scalar>
</property>
<property dictRef="me:sigma">
<scalar>3.90</scalar>
</property>
<property dictRef="me:MW">
<scalar units="amu">28.0</scalar>
</property>
</propertyList>
</molecule>
<molecule id="O2">
<atomArray>
<atom id="a1" elementType="O" x3="0.000000" y3="0.000000" z3="0.601629" />
<atom id="a2" elementType="O" x3="0.000000" y3="0.000000" z3="-0.601629" />
</atomArray>
<bondArray>
<bond atomRefs2="a2 a1" order="2" />
</bondArray>
<propertyList>
<property title="MW">
<scalar>31.9988</scalar>
</property>
<property title="Energy" dictRef="me:ZPE">
<scalar units="kJ/mol" convention="computational">-394594.52</scalar>
</property>
<property title="Vibrational Frequencies" dictRef="me:vibFreqs">
<array units="cm-1">1645.28</array>
</property>
<property title="Rotational Constants" dictRef="me:rotConsts">
<array units="cm-1">1.455</array>
</property>
<property title="Symmetry Number" dictRef="me:symmetryNumber">
<scalar>2</scalar>
</property>
<property dictRef="me:frequenciesScaleFactor" default="true">
<scalar>1</scalar>
</property>
<property dictRef="me:spinMultiplicity">
<scalar>3</scalar>
</property>
</propertyList>
<me:DOSCMethod default="true">ClassicalRotors</me:DOSCMethod>
</molecule>
<molecule id="OH">
<metadataList>
<metadata name="dc:description" content="Listing of experimental data for OH (Hydroxyl radical)"/>
<metadata name="dc:source" content="http://cccbdb.nist.gov/. Energy levels see 'Documentation/OH energy levels.docx'"/>/>
<metadata name="dc:contributor" content="Mike Pilling/Struan Robertson"/>
<metadata name="dc:date" content="Thurs Aug 18 16:00:36 GMT Daylight Time 2011"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="O" spinMultiplicity="2" x3="0.000000" y3="0.000000" z3="0.000000"/>
<atom id="a2" elementType="H" x3="0.000000" y3="0.000000" z3="0.969700"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
</bondArray>
<propertyList>
<property title="Hf298">
<scalar units="kJ/mol">37.36</scalar>
</property>
<!--<property title="Hf0">
<scalar>37.11</scalar>
</property>-->
<property title="SpinMultiplicity" dictRef="me:spinMultiplicity">
<scalar>2.00 </scalar>
</property>
<property title="Vibrational Frequencies" dictRef="me:vibFreqs">
<array units="cm-1">3738.00 </array>
</property>
<property title="Rotational Constants" dictRef="me:rotConsts">
<array units="cm-1">18.898 </array>
</property>
<property title="Symmetry Number" dictRef="me:symmetryNumber">
<scalar>1</scalar>
</property>
<property title="Electronic Excitation" dictRef="me:electronicExcitation">
<scalar units="cm-1">139.21</scalar>
</property>
</propertyList>
<me:DOSCMethod>DefinedStatesRotors</me:DOSCMethod>
<me:States units="cm-1">
<!--F1 Branch-->
<me:State energy="0.0" degeneracy="4"/>
<me:State energy="83.98599" degeneracy="6"/>
<me:State energy="202.6942" degeneracy="8"/>
<me:State energy="356.7499" degeneracy="10"/>
<me:State energy="546.6330" degeneracy="12"/>
<me:State energy="772.6894" degeneracy="14"/>
<me:State energy="1035.163" degeneracy="16"/>
<me:State energy="1334.224" degeneracy="18"/>
<me:State energy="1669.996" degeneracy="20"/>
<me:State energy="2042.565" degeneracy="22"/>
<me:State energy="2451.995" degeneracy="24"/>
<me:State energy="2898.334" degeneracy="26"/>
<me:State energy="3381.619" degeneracy="28"/>
<me:State energy="3901.876" degeneracy="30"/>
<me:State energy="4459.128" degeneracy="32"/>
<me:State energy="5053.391" degeneracy="34"/>
<me:State energy="5684.678" degeneracy="36"/>
<me:State energy="6353.001" degeneracy="38"/>
<me:State energy="7058.368" degeneracy="40"/>
<!--F2 Branch-->
<me:State energy="126.331" degeneracy="2"/>
<me:State energy="187.65" degeneracy="4"/>
<me:State energy="289.154" degeneracy="6"/>
<me:State energy="430.1318" degeneracy="8"/>
<me:State energy="609.9581" degeneracy="10"/>
<me:State energy="828.153" degeneracy="12"/>
<me:State energy="1084.371" degeneracy="14"/>
<me:State energy="1378.367" degeneracy="16"/>
<me:State energy="1709.972" degeneracy="18"/>
<me:State energy="2079.062" degeneracy="20"/>
<me:State energy="2485.551" degeneracy="22"/>
<me:State energy="2929.375" degeneracy="24"/>
<me:State energy="3410.486" degeneracy="26"/>
<me:State energy="3928.847" degeneracy="28"/>
<me:State energy="4484.432" degeneracy="30"/>
<me:State energy="5077.218" degeneracy="32"/>
<me:State energy="5707.189" degeneracy="34"/>
<me:State energy="6374.332" degeneracy="36"/>
<me:State energy="7078.635" degeneracy="38"/>
<me:State energy="7820.09" degeneracy="40"/>
</me:States>
</molecule>
<molecule id="NO">
<metadataList>
<metadata name="dc:description" content="Listing of experimental data for NO (Nitric oxide)"/>
<metadata name="dc:source" content="unknown"/>
<metadata name="dc:creator" content="OpenBabel version 2.3.90"/>
<metadata name="dc:contributor" content="unknown"/>
<metadata name="dc:date" content="Mon May 30 16:19:30 GMT Daylight Time 2011"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="O" x3="0.000000" y3="0.000000" z3="0.000000"/>
<atom id="a2" elementType="N" spinMultiplicity="2" x3="0.000000" y3="0.000000" z3="1.150800"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="2"/>
</bondArray>
<propertyList>
<property title="Hf298">
<scalar units="kJ/mol">91.04</scalar>
</property>
<!--<property title="Hf0">
<scalar>90.54</scalar>
</property>-->
<property title="SpinMultiplicity" dictRef="me:spinMultiplicity">
<scalar>2.00 </scalar>
</property>
<property title="Vibrational Frequencies" dictRef="me:vibFreqs">
<array units="cm-1">1904.00 </array>
</property>
<property title="Rotational Constants" dictRef="me:rotConsts">
<array units="cm-1">1.671 </array>
</property>
<property title="Symmetry Number" dictRef="me:symmetryNumber">
<scalar>1 </scalar>
</property>
<property title="Electronic Excitation" dictRef="me:electronicExcitation">
<scalar units="cm-1">119.8</scalar>
</property>
</propertyList>
</molecule>
<molecule id="H2O">
<metadataList>
<metadata name="dc:description" content="Listing of experimental data for H2O (Water)"/>
<metadata name="dc:source" content="http://cccbdb.nist.gov/"/>
<metadata name="dc:creator" content="OpenBabel version 2.3.1"/>
<metadata name="dc:contributor" content="Chris Morley"/>
<metadata name="dc:date" content="Wed Jan 05 11:31:08 GMT Standard Time 2011"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="O" x3="0.000000" y3="0.000000" z3="0.117300"/>
<atom id="a2" elementType="H" x3="0.000000" y3="0.757200" z3="-0.469200"/>
<atom id="a3" elementType="H" x3="0.000000" y3="-0.757200" z3="-0.469200"/>
</atomArray>
<bondArray>
<bond atomRefs2="a2 a1" order="1"/>
<bond atomRefs2="a3 a1" order="1"/>
</bondArray>
<propertyList>
<!--
<property title="Hf0">
<scalar units="kJ/mol">-238.90</scalar>
</property>
-->
<property title="HfAT0">
<scalar units="kJ/mol">-918.05</scalar>
</property>
<property title="Vibrational Frequencies" dictRef="me:vibFreqs">
<array units="cm-1">3657.00 1595.00 3756.00 </array>
</property>
<property title="Rotational Constants" dictRef="me:rotConsts">
<array units="cm-1">27.877 14.512 9.285 </array>
</property>
<property title="Symmetry Number" dictRef="me:symmetryNumber">
<scalar>1 </scalar>
</property>
</propertyList>
</molecule>
<molecule id="C">
<metadataList>
<metadata name="dc:description" content="CCSD(T)=FULL/aug-cc-pVTZ"/>
<metadata name="dc:source" content="http://cccbdb.nist.gov"/>
<metadata name="dc:contributor" content="Chris Morley"/>
<metadata name="dc:date" content="29 Nov 2014"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="C" spinMultiplicity="3" x3="0.000000" y3="0.000000" z3="0.000000"/>
</atomArray>
<propertyList>
<property title="Hf0">
<scalar units="kJ/mol">716.68</scalar>
</property>
<property title="Hf298">
<scalar units="kJ/mol">711.19</scalar>
</property>
<property title="H0-H298" dictRef="me:H0-H298">
<scalar units="kJ/mol">6.54</scalar>
</property>
<property title="StdStateIntegratedHeatCapacity" dictRef="me:stdH0-H298">
<scalar units="kJ/mol">1.050</scalar>
</property>
<property title="Energy" dictRef="me:ZPE">
<!--<scalar units="Hartree" convention="computational">-37.791070 </scalar>-->
<scalar units="kJ/mol" convention="computational">-99219.622 </scalar>
</property>
<property title="SpinMultiplicity" dictRef="me:spinMultiplicity">
<scalar>3.00 </scalar>
</property>
</propertyList>
</molecule>
<molecule id="Cl">
<metadataList>
<metadata name="dc:description" content="Gaussian 03 #PBEPBE/cc-pVTZ"/>
<metadata name="dc:source" content="http://cccbdb.nist.gov"/>
<metadata name="dc:creator" content="OpenBabel version 2.3.0"/>
<metadata name="dc:contributor" content="Chris Morley"/>
<metadata name="dc:date" content="Thu Jan 13 09:35:55 GMT Standard Time 2011"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="Cl" spinMultiplicity="2" x3="0.000000" y3="0.000000" z3="0.000000"/>
</atomArray>
<propertyList>
<property title="Hf0">
<scalar units="kJ/mol">119.63</scalar>
</property>
<property title="Hf298">
<scalar units="kJ/mol">121.31</scalar>
</property>
<property title="H0-H298" dictRef="me:H0-H298">
<scalar units="kJ/mol">6.27</scalar>
</property>
<property title="StdStateIntegratedHeatCapacity" dictRef="me:stdH0-H298">
<scalar units="kJ/mol">4.5905</scalar>
</property>
<property title="Energy" dictRef="me:ZPE">
<scalar units="kJ/mol" convention="computational">-1207639.02 </scalar>
</property>
<property title="SpinMultiplicity" dictRef="me:spinMultiplicity">
<scalar>2.00 </scalar>
</property>
</propertyList>
</molecule>
<molecule id="F">
<metadataList>
<metadata name="dc:description" content="Gaussian 03 #PBEPBE/cc-pVTZ"/>
<metadata name="dc:source" content="http://cccbdb.nist.gov"/>
<metadata name="dc:creator" content="OpenBabel version 2.3.0"/>
<metadata name="dc:contributor" content="Chris Morley"/>
<metadata name="dc:date" content="Thu Jan 13 09:35:55 GMT Standard Time 2011"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="F" spinMultiplicity="2" x3="0.000000" y3="0.000000" z3="0.000000"/>
</atomArray>
<propertyList>
<property title="Hf0">
<scalar units="kJ/mol">77.27</scalar>
</property>
<property title="Hf298">
<scalar units="kJ/mol">79.38</scalar>
</property>
<property title="H0-H298" dictRef="me:H0-H298">
<scalar units="kJ/mol">6.52</scalar>
</property>
<property title="StdStateIntegratedHeatCapacity" dictRef="me:stdH0-H298">
<scalar units="kJ/mol">4.413</scalar>
</property>
<property title="Energy" dictRef="me:ZPE">
<scalar units="kJ/mol" convention="computational">-261660.78 </scalar>
</property>
<property title="SpinMultiplicity" dictRef="me:spinMultiplicity">
<scalar>2.00 </scalar>
</property>
</propertyList>
</molecule>
<molecule id="H">
<metadataList>
<metadata name="dc:description" content="CCSD(T)=FULL/aug-cc-pVTZ "/>
<metadata name="dc:source" content="http://cccbdb.nist.gov"/>
<metadata name="dc:contributor" content="Chris Morley"/>
<metadata name="dc:date" content="29 Nov 2014"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="H" spinMultiplicity="2" x3="0.000000" y3="0.000000" z3="0.000000"/>
</atomArray>
<propertyList>
<property title="Hf0">
<scalar units="kJ/mol">216.04</scalar>
</property>
<property title="Hf298">
<scalar units="kJ/mol">218.00</scalar>
</property>
<property title="H0-H298" dictRef="me:H0-H298">
<scalar units="kJ/mol">6.20</scalar>
</property>
<property title="StdStateIntegratedHeatCapacity" dictRef="me:stdH0-H298">
<scalar units="kJ/mol">4.234</scalar>
</property>
<property title="Energy" dictRef="me:ZPE">
<!--<scalar units="Hartree" convention="computational">-0.499821 </scalar>-->
<scalar units="kJ/mol" convention="computational">-1312.269 </scalar>
</property>
<property title="SpinMultiplicity" dictRef="me:spinMultiplicity">
<scalar>2.00 </scalar>
</property>
</propertyList>
</molecule>
<molecule id="N">
<metadataList>
<metadata name="dc:description" content="Gaussian 03 #PBEPBE/cc-pVTZ"/>
<metadata name="dc:source" content="http://cccbdb.nist.gov"/>
<metadata name="dc:creator" content="OpenBabel version 2.3.0"/>
<metadata name="dc:contributor" content="Chris Morley"/>
<metadata name="dc:date" content="Thu Jan 13 09:35:55 GMT Standard Time 2011"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="N" spinMultiplicity="4" x3="0.000000" y3="0.000000" z3="0.000000"/>
</atomArray>
<propertyList>
<property title="Hf0">
<scalar units="kJ/mol">470.82</scalar>
</property>
<property title="Hf298">
<scalar units="kJ/mol">472.68</scalar>
</property>
<property title="H0-H298" dictRef="me:H0-H298">
<scalar units="kJ/mol">6.20</scalar>
</property>
<property title="StdStateIntegratedHeatCapacity" dictRef="me:stdH0-H298">
<scalar units="kJ/mol">4.335</scalar>
</property>
<property title="Energy" dictRef="me:ZPE">
<scalar units="kJ/mol" convention="computational">-143167.60 </scalar>
</property>
<property title="SpinMultiplicity" dictRef="me:spinMultiplicity">
<scalar>4.00 </scalar>
</property>
</propertyList>
</molecule>
<molecule id="O" spinMultiplicity="3">
<metadataList>
<metadata name="dc:description" content="CCSD(T)=FULL/aug-cc-pVTZ"/>
<metadata name="dc:source" content="http://cccbdb.nist.gov"/>
<metadata name="dc:contributor" content="Chris Morley"/>
<metadata name="dc:date" content="29 Nov 2014"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="O" spinMultiplicity="3" x3="0.000000" y3="0.000000" z3="0.000000"/>
</atomArray>
<propertyList>
<property title="Hf0">
<scalar units="kJ/mol">246.84</scalar>
</property>
<property title="Hf298">
<scalar units="kJ/mol">249.23</scalar>
</property>
<property title="H0-H298" dictRef="me:H0-H298">
<scalar units="kJ/mol">6.72</scalar>
</property>
<property title="StdStateIntegratedHeatCapacity" dictRef="me:stdH0-H298">
<scalar units="kJ/mol">4.340</scalar>
</property>
<property title="Energy" dictRef="me:ZPE">
<!--<scalar units="Hartree" convention="computational">-74.990351 </scalar>-->
<scalar units="kJ/mol" convention="computational">-196885.552 </scalar>
</property>
<property title="SpinMultiplicity" dictRef="me:spinMultiplicity">
<scalar>3.00 </scalar>
</property>
</propertyList>
</molecule>
<molecule id="S">
<metadataList>
<metadata name="dc:description" content="Gaussian 03 #PBEPBE/cc-pVTZ"/>
<metadata name="dc:source" content="http://cccbdb.nist.gov"/>
<metadata name="dc:creator" content="OpenBabel version 2.3.0"/>
<metadata name="dc:contributor" content="Chris Morley"/>
<metadata name="dc:date" content="Thu Jan 13 09:35:55 GMT Standard Time 2011"/>
</metadataList>
<atomArray>
<atom id="a1" elementType="S" spinMultiplicity="3" x3="0.000000" y3="0.000000" z3="0.000000"/>
</atomArray>
<propertyList>
<property title="Hf0">
<scalar units="kJ/mol">274.92</scalar>
</property>
<property title="Hf298">
<scalar units="kJ/mol">277.17</scalar>
</property>
<property title="H0-H298" dictRef="me:H0-H298">
<scalar units="kJ/mol">6.66</scalar>
</property>
<property title="StdStateIntegratedHeatCapacity" dictRef="me:stdH0-H298">
<scalar units="kJ/mol">4.412</scalar>
</property>
<property title="Energy" dictRef="me:ZPE">
<scalar units="kJ/mol" convention="computational">-1044801.89 </scalar>
</property>
<property title="SpinMultiplicity" dictRef="me:spinMultiplicity">
<scalar>3.00 </scalar>
</property>
</propertyList>
</molecule>
</moleculeList>
<!--//Integrated heat capacities from 0K to 298.15K
//per atom of elements in standard states in kJ/mol.
map<string, double=""> std0Kto298K = { { "H", 4.234 },
{ "D", 4.285 }, { "Li", 4.632 }, { "Be", 1.950 }, { "B", 1.222 },
{ "C", 1.050 }, { "N", 4.335 }, { "O", 4.340 }, { "F", 4.413 },
{ "Na", 6.460 }, { "Mg", 4.998 }, { "Al", 4.540 },
{ "Si", 3.217 }, { "P", 5.36 }, { "S", 4.412 }, { "Cl", 4.5905 },
{ "Ti", 4.824 }, { "Cu", 5.004 }, { "Br", 12.26 } };-->