(bis-t-bu)ph3C-Cl dimer
DOI: 10.14469/hpc/2701 Metadata
Created: 2017-07-01 11:26
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 12KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 6MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 238MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 25KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/2C43H63Cl/c2*1-37(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/h2*19-27H,1-18H3 |
inchi | InChI=1S/C86H128Cl2/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/h37-54,87-88H,1-36H3 |
inchi | InChI=1S/2C43H63Cl/c2*1-37(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/h2*19-27H,1-18H3 |
inchikey | CREBHIZPAMLAEX-UHFFFAOYSA-N |
inchikey | JCMJAUYGHKNARY-UHFFFAOYSA-N |