Orca simulation

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Orca simulation

dc.contributor Henry S Rzepa
dc.date.accessioned 2009-03-11T16:38:12Z
dc.date.available 2009-03-11T16:38:12Z
dc.date.issued 2009-03-11T16:38:12Z
dc.identifier InChI=1/C30H30/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-30H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9-,12-10-,13-11+,14-12+,15-13+,16-14+,17-15+,18-16+,19-17+,20-18+,21-19-,22-20-,23-21+,24-22+,25-23+,26-24+,27-25+,28-26+,29-27+,30-28+,30-29-
dc.identifier.uri http://hdl.handle.net/10042/to-2102
dc.identifier.uri http://dx.doi.org/10.14469/ch/2077
dc.description.uri octaphyrins
dc.description.uri 30 RI-B2GP-B2PLYP TZVP TZV/C Opt
dc.format.extent 3628 bytes
dc.format.extent 636776 bytes
dc.format.extent 7261 bytes
dc.format.extent 334 bytes
dc.format.extent 48 bytes
dc.format.extent 11 bytes
dc.format.extent 32 bytes
dc.format.extent 7413 bytes
dc.format.mimetype text/plain
dc.format.mimetype text/plain
dc.format.mimetype chemical/x-cml
dc.format.mimetype chemical/x-inchi
dc.format.mimetype chemical/x-smiles
dc.format.mimetype text/plain
dc.format.mimetype text/plain
dc.format.mimetype application/xml
dc.language.iso en_US
dc.publisher Imperial College London
dc.rights.uri Henry S Rzepa
dc.subject.ddc InChI=1/C30H30/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-30H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9-,12-10-,13-11+,14-12+,15-13+,16-14+,17-15+,18-16+,19-17+,20-18+,21-19-,22-20-,23-21+,24-22+,25-23+,26-24+,27-25+,28-26+,29-27+,30-28+,30-29-
dc.subject.ddc InChIKey=YGAONFZLXDXJSM-FJSGPCQUBH
dc.subject.ddc C1=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=C1
dc.title Orca simulation
dc.type Orca job archive


Files in this item

Files Size Format View
input.dat 3.542Kb Text file View/Open
output.dat 621.8Kb Text file View/Open
cml.xml 7.090Kb chemical/x-cml View/Open
inchi.txt 334bytes chemical/x-inchi View/Open
smiles.txt 48bytes chemical/x-smiles View/Open
project.txt 11bytes Text file View/Open
description.txt 32bytes Text file View/Open

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