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Gaussian Job Archive for C9H18O6
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posted on 19.11.2012, 07:25
by
Henry S. Rzepa
Henry S. Rzepa
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
History
References
http://www.ch.ic.ac.uk/rzepa/rzepa.xrdf
http://www.imperial.ac.uk/ict/services/teachingandresearchservices/highperformancecomputing
http://dx.doi.org/10042/21700
http://www.chemspider.com/Search.aspx?q=InChIKey=YFELZLLCOPCRAO-UHFFFAOYSA-N
http://www.ch.ic.ac.uk/rzepa/data-descriptors/
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Categories
Organic Chemistry
Keywords
InChI=1S/C9H18O6/c1-7(2,10)12-14-9(5,6)15-13-8(3,4)11/h1-6H3
InChIKey=YFELZLLCOPCRAO-UHFFFAOYSA-N
C(OOC(OOC([O])(C)C)(C)C)([O])(C)C
C9H18O6
opt(calcall,ts,noeigentest)
rwb97xd/6-31g(d,p)
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CC BY 4.0
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