Cope amination Ph
DOI: 10.14469/hpc/8315 Metadata
Created: 2021-06-05 05:38
Last modified: 2021-06-05 07:18
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 3MB | 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 | -672.881147 |
inchi | InChI=1S/C14H17NO/c16-15-10-9-12-7-4-8-13(14(12)15)11-5-2-1-3-6-11/h1-3,5-6,10,12,14,16H,4,7-9H2/t12-,14+/m1/s1 |
inchi | InChI=1S/C14H17NO/c16-15-10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h1-3,6-7,10-12,16H,4-5,8-9H2/b15-10+/t12-/m1/s1 |
inchi | InChI=1S/C14H17NO/c16-15-10-9-12-7-4-8-13(14(12)15)11-5-2-1-3-6-11/h1-3,5-6,10,12,14,16H,4,7-9H2/t12-,14+/m1/s1 |
inchikey | AHPLRJXNRSPZGI-JXCQQFQQSA-N |
inchikey | VRJHKPNYALGISR-OCCSQVGLSA-N |