(bis-t-bu)ph3C-H...H-C(Ph)3, C3 symmetry Def2-TZVPP
DOI: 10.14469/hpc/2739 Metadata
Created: 2017-07-17 19:18
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 | 18MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 25KB | application/xml | Optimised geometry |
wavefunction.wfn | 19MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/2C43H64/c2*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/h2*19-27,37H,1-18H3 |
inchikey | HEURYKVVVHIBLR-UHFFFAOYSA-N |