11B. LiBH4. 2thf
DOI: 10.14469/hpc/1920 Metadata
Created: 2016-11-20 13:36
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3710 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/ja905287q | Literature reference for 11B NMR data |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/2C4H8O.BH4.Li/c2*1-2-4-5-3-1;;/h2*1-4H2;1H4; |
| inchi | InChI=1S/2C4H8O.BH4.Li/c2*1-2-4-5-3-1;;/h2*1-4H2;1H4;/q;;-1;+1 |
| inchi | InChI=1S/2C4H8O.BH4.Li/c2*1-2-4-5-3-1;;/h2*1-4H2;1H4; |
| inchikey | QTUZFVKBQIJNCN-UHFFFAOYSA-N |
| inchikey | LXVNNSZMTQQPQE-UHFFFAOYSA-N |
| inchikey | QTUZFVKBQIJNCN-UHFFFAOYSA-N |