KOJLAWH. OH(-). 2H2O alt H bond vs X-ray of hydronium hydroxide
DOI: 10.14469/hpc/647 Metadata
Created: 2016-06-14 17:12
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 | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 58MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 7KB | 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/C11H37N7P2.2H2O.HO/c1-12-19(14(2)3,15(4)5)13-20(16(6)7,17(8)9)18(10)11;;;/h12-13,19-20H,1-11H3;2*1H2;1H |
inchi | InChI=1S/C11H36N7P2.2H2O.HO/c1-12-19(14(2)3,15(4)5)13-20(16(6)7,17(8)9)18(10)11;;;/h12,19-20H,1-11H3;2*1H2;1H |
inchikey | WDJNHHYIDSRSNX-UHFFFAOYSA-N |
inchikey | UDCQGQOFPWLDIW-UHFFFAOYSA-N |