C 8 H 6 F 4 O 2

DSpace/Manakin Repository

C 8 H 6 F 4 O 2

dc.contributor Henry S Rzepa
dc.date.accessioned 2010-09-14T20:21:13Z
dc.date.available 2010-09-14T20:21:13Z
dc.date.issued 2010-09-14T20:21:13Z
dc.identifier InChI=1/C6H7F.C2HF3O2/c7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2-6H,1H2;(H,6,7)
dc.identifier InChIKey=FHYUHEVDBRCNCU-UHFFFAOYSA-N
dc.identifier.uri http://hdl.handle.net/10042/to-5174
dc.identifier.uri http://dx.doi.org/10.14469/ch/5149
dc.description.uri wheland
dc.description.uri F wheland intermediate or TS?
dc.format.extent 1376 bytes
dc.format.extent 2534258 bytes
dc.format.extent 2097392 bytes
dc.format.extent 2465 bytes
dc.format.extent 108 bytes
dc.format.extent 27 bytes
dc.format.extent 0 bytes
dc.format.extent 7 bytes
dc.format.extent 30 bytes
dc.format.extent 5111 bytes
dc.format.extent 7254 bytes
dc.format.extent 13632 bytes
dc.format.mimetype chemical/x-gaussian-input
dc.format.mimetype chemical/x-gaussian-log
dc.format.mimetype chemical/x-gaussian-checkpoint
dc.format.mimetype chemical/x-cml
dc.format.mimetype chemical/x-inchi
dc.format.mimetype chemical/x-smiles
dc.format.mimetype application/octet-stream
dc.format.mimetype text/plain
dc.format.mimetype text/plain
dc.format.mimetype chemical/x-cml
dc.format.mimetype chemical/x-cml
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/C6H7F.C2HF3O2/c7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2-6H,1H2;(H,6,7)
dc.subject.ddc InChIKey=FHYUHEVDBRCNCU-UHFFFAOYSA-N
dc.subject.ddc C1=CCC=CC1F.OC(=O)C(F)(F)F
dc.subject.ddc CX1-29-10-2
dc.subject.ddc FOpt
dc.subject.ddc RB3LYP
dc.subject.ddc 6-311G(d,p)
dc.subject.ddc cpcm
dc.subject.ddc EM64L-G09RevA.02
dc.subject.ddc 1-A
dc.subject.ddc -858.4391203
dc.subject.ddc 4.139e-09
dc.subject.ddc 4.171e-06
dc.subject.ddc X(C8H6F4O2)
dc.subject.ddc CX1-29-10-2
dc.subject.ddc Freq
dc.subject.ddc RB3LYP
dc.subject.ddc 6-311G(d,p)
dc.subject.ddc Check
dc.subject.ddc EM64L-G09RevA.02
dc.subject.ddc 1-A
dc.subject.ddc -858.4391203
dc.subject.ddc 2.626e-09
dc.subject.ddc 4.199e-06
dc.subject.ddc 141.3524573,5.513793,102.8464757,-3.5136145,34.6901265,92.3854086
dc.subject.ddc X(C8H6F4O2)
dc.title C 8 H 6 F 4 O 2
dc.type Gaussian job archive


Files in this item

Files Size Format View
input.gjf 1.343Kb chemical/x-gaussian-input View/Open
logfile.out 2.416Mb chemical/x-gaussian-log View/Open
checkpoint.fchk 2.000Mb chemical/x-gaussian-checkpoint View/Open
cml.xml 2.407Kb chemical/x-cml View/Open
inchi.txt 108bytes chemical/x-inchi View/Open
smiles.txt 27bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes chemical/x-wavefunction View/Open
project.txt 7bytes Text file View/Open
description.txt 30bytes Text file View/Open
archive-cml-1.xml 4.991Kb chemical/x-cml View/Open
archive-cml-2.xml 7.083Kb chemical/x-cml View/Open

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