Norbornyl cation with 7H2O + Cl(-) B3LYP + D3BJ
DOI: 10.14469/hpc/2408 Metadata
Created: 2017-03-31 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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 10MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | 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/C7H11Cl.7H2O/c8-7-4-5-1-2-6(7)3-5;;;;;;;/h5-7H,1-4H2;7*1H2/t5-,6+,7+;;;;;;;/m0......./s1 |
inchikey | OAWLYBFVMUXHBB-SQNHUJMKSA-N |