LOFPON NBO
DOI: 10.14469/hpc/8682 Metadata
Created: 2021-07-26 17:53
Last modified: 2021-07-26 18:00
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | application/xml | 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 |
---|---|
Gibbs_Energy | -1208.496802 |
inchi | InChI=1S/C14H16NO.Cl.H2O/c1-14(16)11-8-4-6-10-7-5-9-12(13(10)11)15(14,2)3;;/h4-9,16H,1-3H3;;1H2/t14-;;/m0../s1 |
inchi | InChI=1S/C14H18ClNO2/c1-14(17)8-4-6-10-13-11(20-15(19-10)21-18)7-5-9(12(8)13)16(14,2)3/h4-7,17-18H,1-3H3/t14-/m0/s1 |
inchi | InChI=1S/C14H16NO.Cl.H2O/c1-14(16)11-8-4-6-10-7-5-9-12(13(10)11)15(14,2)3;;/h4-9,16H,1-3H3;;1H2/t14-;;/m0../s1 |
inchikey | CVWBXCDJBQFMNV-AWEZNQCLSA-N |
inchikey | HYTSKPQUCGWLLZ-UTLKBRERSA-N |