C 72 H 102 Si 5

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C 72 H 102 Si 5

dc.contributor Henry S Rzepa
dc.date.accessioned 2012-05-21T06:19:49Z
dc.date.available 2012-05-21T06:19:49Z
dc.date.issued 2012-05-21T06:19:49Z
dc.identifier InChI=1/C72H102Si5/c1-43(2)55-31-25-32-56(44(3)4)67(55)73(68-57(45(5)6)33-26-34-58(68)46(7)8)75(71-63(51(17)18)39-29-40-64(71)52(19)20)76(72-65(53(21)22)41-30-42-66(72)54(23)24)74(77(73,75)76,69-59(47(9)10)35-27-36-60(69)48(11)12)70-61(49(13)14)37-28-38-62(70)50(15)16/h25-54H,1-24H3/t75-,76-,77+/m1/s1
dc.identifier InChIKey=IKWVWOMZQLPFKY-NCAMAYKYSA-N
dc.identifier.uri http://hdl.handle.net/10042/to-13982
dc.identifier.uri http://dx.doi.org/10.14469/ch/13955
dc.description.uri Scheschkewitz
dc.description.uri 3DiP wB97XD/6-311G(d,p) freqonly
dc.format.extent 10718 bytes
dc.format.extent 4579053 bytes
dc.format.extent 103607469 bytes
dc.format.extent 21867 bytes
dc.format.extent 340 bytes
dc.format.extent 163 bytes
dc.format.extent 0 bytes
dc.format.extent 13 bytes
dc.format.extent 33 bytes
dc.format.extent 44915 bytes
dc.format.extent 11503 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 application/xml
dc.language.iso en_US
dc.publisher Imperial College London
dc.rights.uri Henry S Rzepa
dc.subject.ddc InChI=1/C72H102Si5/c1-43(2)55-31-25-32-56(44(3)4)67(55)73(68-57(45(5)6)33-26-34-58(68)46(7)8)75(71-63(51(17)18)39-29-40-64(71)52(19)20)76(72-65(53(21)22)41-30-42-66(72)54(23)24)74(77(73,75)76,69-59(47(9)10)35-27-36-60(69)48(11)12)70-61(49(13)14)37-28-38-62(70)50(15)16/h25-54H,1-24H3/t75-,76-,77+/m1/s1
dc.subject.ddc InChIKey=IKWVWOMZQLPFKY-NCAMAYKYSA-N
dc.subject.ddc [Si]1([Si@@]2(c3c(C(C)C)cccc3C(C)C)[Si@@]3(c4c(C(C)C)cccc4C(C)C)[Si](c4c(C(C)C)cccc4C(C)C)([Si]123)c1c(C(C)C)cccc1C(C)C)(c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C
dc.subject.ddc AX3
dc.subject.ddc Freq
dc.subject.ddc RwB97XD
dc.subject.ddc 6-311G(d,p)
dc.subject.ddc EM64L-G09RevC.01
dc.subject.ddc 1-A
dc.subject.ddc -4252.5441854
dc.subject.ddc 1.610e-09
dc.subject.ddc 6.538e-06
dc.subject.ddc 897.6575518,21.4234289,933.2080138,0.0000113,-0.0000264,939.6115172
dc.subject.ddc C2(Si1),X(C72H102Si4)
dc.title C 72 H 102 Si 5
dc.type Gaussian job archive


Files in this item

Files Size Format View
input.gjf 10.46Kb chemical/x-gaussian-input View/Open
logfile.out 4.366Mb chemical/x-gaussian-log View/Open
checkpoint.fchk 98.80Mb chemical/x-gaussian-checkpoint View/Open
cml.xml 21.35Kb chemical/x-cml View/Open
inchi.txt 340bytes chemical/x-inchi View/Open
smiles.txt 163bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes chemical/x-wavefunction View/Open
project.txt 13bytes Text file View/Open
description.txt 33bytes Text file View/Open
archive-cml-1.xml 43.86Kb chemical/x-cml View/Open

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