(bis-t-bu)ph3C-F...H-C(Ph)3, no symmetry

DOI: 10.14469/hpc/2736 Metadata

Created: 2017-07-13 08:29

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 12KB chemical/x-gaussian-input Gaussian input file
gaussian.log 12MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 242MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 25KB application/xml Optimised geometry
wavefunction.wfn 20MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C43H63F.C43H64/c1-37(2,3)28-19-29(38(4,5)6)23-34(22-28)43(44,35-24-30(39(7,8)9)20-31(25-35)40(10,11)12)36-26-32(41(13,14)15)21-33(27-36)42(16,17)18;1-38(2,3)31-19-28(20-32(25-31)39(4,5)6)37(29-21-33(40(7,8)9)26-34(22-29)41(10,11)12)30-23-35(42(13,14)15)27-36(24-30)43(16,17)18/h19-27H,1-18H3;19-27,37H,1-18H3
inchi InChI=1S/C86H127F/c1-73(2,3)55-37-56(74(4,5)6)44-67(43-55)85(68-45-57(75(7,8)9)38-58(46-68)76(10,11)12,69-47-59(77(13,14)15)39-60(48-69)78(16,17)18)87-88-86(70-49-61(79(19,20)21)40-62(50-70)80(22,23)24,71-51-63(81(25,26)27)41-64(52-71)82(28,29)30)72-53-65(83(31,32)33)42-66(54-72)84(34,35)36/h37-54H,1-36H3
inchi InChI=1S/C43H63F.C43H64/c1-37(2,3)28-19-29(38(4,5)6)23-34(22-28)43(44,35-24-30(39(7,8)9)20-31(25-35)40(10,11)12)36-26-32(41(13,14)15)21-33(27-36)42(16,17)18;1-38(2,3)31-19-28(20-32(25-31)39(4,5)6)37(29-21-33(40(7,8)9)26-34(22-29)41(10,11)12)30-23-35(42(13,14)15)27-36(24-30)43(16,17)18/h19-27H,1-18H3;19-27,37H,1-18H3
inchikey QUGCOFWEFVSBAF-UHFFFAOYSA-N
inchikey AJFRDSYQEGGFMT-UHFFFAOYSA-N
inchikey QUGCOFWEFVSBAF-UHFFFAOYSA-N

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