jo00879a006, RP 3-4
DOI: 10.14469/hpc/11252 Metadata
Created: 2022-10-02 20:46
Last modified: 2022-10-04 14:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
4-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
4-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C9H16N2O/c1-8(2)5-6-9(3,4)11-7(12)10-8/h5-6H2,1-4H3 |
inchi | InChI=1S/C9H16N2O/c1-8(2)5-6-9(3,4)11-7(12)10(8)11/h5-6H2,1-4H3/t10-,11+ |
inchi | InChI=1S/C9H16N2O/c1-8(2)5-6-9(3,4)11-7(12)10-8/h5-6H2,1-4H3 |
inchikey | JOEIKJQGMYQWHP-UHFFFAOYSA-N |
inchikey | KRFJDUNTPOQDQP-PHIMTYICSA-N |
inchikey | JOEIKJQGMYQWHP-UHFFFAOYSA-N |