Ethane, inversion. ADMP dynamics, 1000 steps.
DOI: 10.14469/hpc/2330 Metadata
Created: 2017-03-20 14:13
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 | 653 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 7MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | 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/CH3.CH2.H/h1H3;1H2; |
| inchi | InChI=1S/C2H6/c1-2-3/h2-3H,1H3 |
| inchi | InChI=1S/C2H4.2H/c1-2;;/h1-2H2;; |
| inchikey | MEEFSFSVWRFIIH-UHFFFAOYSA-N |
| inchikey | FFOBEWHNYMAKNO-UHFFFAOYSA-N |
| inchikey | INBSKGFQPJDYOY-UHFFFAOYSA-N |