C 8 H 6 F 3 N 1 O 3

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C 8 H 6 F 3 N 1 O 3

dc.contributor Henry S Rzepa
dc.date.accessioned 2010-09-14T06:35:23Z
dc.date.available 2010-09-14T06:35:23Z
dc.date.issued 2010-09-14T06:35:23Z
dc.identifier InChI=1/C6H9NO.C2HF3O2/c8-7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2-8H,1H2;(H,6,7)
dc.identifier InChIKey=QPNATQKKBOHUSM-UHFFFAOYSA-N
dc.identifier.uri http://hdl.handle.net/10042/to-5172
dc.identifier.uri http://dx.doi.org/10.14469/ch/5147
dc.description.uri wheland
dc.description.uri wheland ts tfa no ts scrf
dc.format.extent 1460 bytes
dc.format.extent 405348 bytes
dc.format.extent 2362618 bytes
dc.format.extent 2576 bytes
dc.format.extent 111 bytes
dc.format.extent 30 bytes
dc.format.extent 0 bytes
dc.format.extent 7 bytes
dc.format.extent 25 bytes
dc.format.extent 5493 bytes
dc.format.extent 7468 bytes
dc.format.extent 13652 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/C6H9NO.C2HF3O2/c8-7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h2-8H,1H2;(H,6,7)
dc.subject.ddc InChIKey=QPNATQKKBOHUSM-UHFFFAOYSA-N
dc.subject.ddc C=1C(C=CCC1)NO.O=C(C(F)(F)F)O
dc.subject.ddc CX1-15-38-2
dc.subject.ddc FTS
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 -888.5288045
dc.subject.ddc 3.072e-09
dc.subject.ddc 2.962e-06
dc.subject.ddc X(C8H6F3N1O3)
dc.subject.ddc CX1-15-38-2
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 -888.5288045
dc.subject.ddc 3.846e-09
dc.subject.ddc 2.980e-06
dc.subject.ddc 222.4403454,37.1143894,145.2899578,22.8507962,-8.4992017,117.3587456
dc.subject.ddc X(C8H6F3N1O3)
dc.title C 8 H 6 F 3 N 1 O 3
dc.type Gaussian job archive


Files in this item

Files Size Format View
input.gjf 1.425Kb chemical/x-gaussian-input View/Open
logfile.out 395.8Kb chemical/x-gaussian-log View/Open
checkpoint.fchk 2.253Mb chemical/x-gaussian-checkpoint View/Open
cml.xml 2.515Kb chemical/x-cml View/Open
inchi.txt 111bytes chemical/x-inchi View/Open
smiles.txt 30bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes chemical/x-wavefunction View/Open
project.txt 7bytes Text file View/Open
description.txt 25bytes Text file View/Open
archive-cml-1.xml 5.364Kb chemical/x-cml View/Open
archive-cml-2.xml 7.292Kb chemical/x-cml View/Open

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