5-coordinate intermediate Berry pseudorotation TS2 New conf?
DOI: 10.14469/hpc/577 Metadata
Created: 2016-05-27 10:35
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 | 10KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | chemical/x-cml | 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/C5H12FOSi.C4H12N/c1-5-7-8(2,3,4)6;1-5(2,3)4/h5H,1H2,2-4H3;1-4H3 |
inchikey | PEKPMEIWAMRDEM-UHFFFAOYSA-N |