SS-I
DOI: 10.14469/hpc/6487 Metadata
Created: 2019-12-18 11:32
Last modified: 2021-03-06 06:36
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 12KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6486 | DFT Data |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1943.211751 |
| inchi | InChI=1S/C34H54N2O2.CH3O.Al/c1-31(2,3)21-17-23(33(7,8)9)29(37)27(19-21)35-25-15-13-14-16-26(25)36-28-20-22(32(4,5)6)18-24(30(28)38)34(10,11)12;1-2;/h17-20,25-26,35-38H,13-16H2,1-12H3;1H3;/q;-1;+3/p-2/t25-,26-;;/m0../s1 |
| inchikey | IODGYWIWFJBEJE-HWTGJJCHSA-L |