Na6DMSO
DOI: 10.14469/hpc/10727 Metadata
Created: 2022-07-27 15:52
Last modified: 2022-07-30 16:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input3.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| input3.log | 978KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 97MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9242 | 3.3 - PredictionSet-19FNMR |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -4136.367908 |
| inchi | InChI=1S/C6H4BF4.6C2H6OS.Na/c8-6-3-1-5(2-4-6)7(9,10)11;6*1-4(2)3;/h1-4H;6*1-2H3;/q;;;;;;-1;+1 |
| inchikey | RQEMULMSOPUGRP-UHFFFAOYSA-N |