The White City TS, isomer 2, acid as PT agent with passive amine -649.894320786
DOI: 10.14469/hpc/4602 Metadata
Created: 2018-08-04 13:24
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | 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/C3H8NO.C2H3O2.CH5N.H2O/c1-3(5)4-2;1-2(3)4;1-2;/h4-5H,1-2H3;1H3;2H2,1H3;1H2 |
inchi | InChI=1S/C6H18N2O4/c1-5(7-2)10-17-11-6-4-13-15-8(3)14-12(6)16-9/h7,9H,4H2,1-3H3 |
inchi | InChI=1S/C3H8NO.C2H3O2.CH5N.H2O/c1-3(5)4-2;1-2(3)4;1-2;/h4-5H,1-2H3;1H3;2H2,1H3;1H2 |
inchikey | JOZMIZZVXYKOLL-UHFFFAOYSA-N |
inchikey | ATOCLZJRGODWRZ-UHFFFAOYSA-N |
inchikey | JOZMIZZVXYKOLL-UHFFFAOYSA-N |