LiBH4. 3thf wB97XD/aug-pcSseg-1 in thf
DOI: 10.14469/hpc/3825 Metadata
Created: 2018-03-07 09:26
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 | 6KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 31MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3768 | 11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/3C4H8O.BH4.Li/c3*1-2-4-5-3-1;;/h3*1-4H2;1H4; |
inchi | InChI=1S/3C4H8O.BH4.Li/c3*1-2-4-5-3-1;;/h3*1-4H2;1H4;/q;;;-1;+1 |
inchi | InChI=1S/3C4H8O.BH4.Li/c3*1-2-4-5-3-1;;/h3*1-4H2;1H4; |
inchikey | FXETUHUOWBWPQT-UHFFFAOYSA-N |
inchikey | UADTWVNQEOOJEL-UHFFFAOYSA-N |
inchikey | FXETUHUOWBWPQT-UHFFFAOYSA-N |