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<-- Basis set assignment using RDF --> | ||||||||
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<!-- Basis set assignment using RDF --> <cml:molecule id="mol1"> <cml:atomArray> <cml:atom id="a1" elementType="C" xyz3="0.0003482 0.9443707 0.0000000" /> <cml:atom id="a2" elementType="C" xyz3="-1.7820833 1.5720639 0.0000000" /> <cml:atom id="a3" elementType="C" xyz3="0.0003482 -0.9453544 0.0000000" /> <cml:atom id="a4" elementType="C" xyz3="0.8884300 1.5764903 -1.5436310" /> <cml:atom id="a5" elementType="C" xyz3="0.8884300 1.5764903 1.5436310" /> <cml:atom id="a6" elementType="C" xyz3="-1.7820833 -1.5730476 0.0000000" /> <cml:atom id="a7" elementType="C" xyz3="0.8915640 -1.5730476 -1.5436310" /> <cml:atom id="a8" elementType="C" xyz3="0.8915640 -1.5730476 1.5436310" /> </cml:atomArray> </cml:molecule> <atomicBasisSet name="6-31G" angular="spherical" type="gaussian" elementType="C"> <basisGroup minL="0" maxL="0"> <exponents> 3047.524880 457.369518 103.948685 29.210155 9.286663 3.163927 </exponents> <contraction> 0.001835 0.014037 0.068843 0.232184 0.467941 0.362312 </contraction> </basisGroup> <basisGroup minL="0" maxL="1"> <exponents> 7.868272 1.881289 0.544249 </exponents> <contraction> -0.119332 -0.160854 1.143456 </contraction> <contraction> 0.068999 0.316424 0.744308 </contraction> </basisGroup> <basisGroup minL="0" maxL="0"> <exponents> 0.168714 </exponents> <contraction> 1.000000 </contraction> </basisGroup> <basisGroup> <exponents> 0.168714 </exponents> <contraction> 1.000000 </contraction> </basisGroup> </atomicBasisSet> <atomicBasisSet name="6-31G" angular="spherical" type="gaussian" elementType="H"> <basisGroup minL="0" maxL="0"> <exponents> 5.447178 0.824547 </exponents> <contraction> 0.156285 0.904691 </contraction> </basisGroup> <basisGroup minL="1" maxL="1"> <exponents> 0.183192 </exponents> <contraction> 1.000000 </contraction> </basisGroup> </atomicBasisSet> <rdf:RDF xmlns="file://grids.ac.uk/eccp/relations#" xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"> <rdf:Description rdf:about="#xpointer(//basisSet[@elementType='C'])"> <isBasisFor rdf:resource="#xpointer(//atom[@elementType='C'])"/> </rdf:Description> <rdf:Description rdf:about="#xpointer(//basisSet[@elementType='H'])"> <isBasisFor rdf:resource="#xpointer(//atom[@elementType='H'])"/> </rdf:Description> </rdf:RDF>-- PhilipCouch - 10 Nov 2004 |