Kemp + 2H2O, wB97XD/Def2-TZVPPD/water, GS G -740.647838 Houk structure
DOI: 10.14469/hpc/10503 Metadata
Created: 2022-05-16 12:35
Last modified: 2022-05-21 09:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
kemp-2H2O-ts-3-3-3.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
kemp-2H2O-ts-3-3-3.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 18MB | 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 |
---|---|
Gibbs_Energy | -740.647838 |
inchi | InChI=1S/C8H4NO3.2H2O/c10-8(11)7-5-3-1-2-4-6(5)12-9-7;;/h1-4H;2*1H2 |
inchi | InChI=1S/C8H8NO5/c10-8(12-16-11)7-5-3-1-2-4-6(5)14-9(7)15-13-17-14/h1-4,11H |
inchi | InChI=1S/C8H4NO3.2H2O/c10-8(11)7-5-3-1-2-4-6(5)12-9-7;;/h1-4H;2*1H2 |
inchikey | KFTQNJBTAQESSG-UHFFFAOYSA-N |
inchikey | ZRLDHFWMHYLQON-UHFFFAOYSA-N |