NH3 NMR Def2TZVPP + wB97XD/CDCl3
DOI: 10.14469/hpc/1978 Metadata
Created: 2016-12-16 07:12
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 | 523 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 94KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 285KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 630 | 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/H3N/h1H3 |
inchikey | QGZKDVFQNNGYKY-UHFFFAOYSA-N |