Ti complex with B
DOI: 10.14469/hpc/2895 Metadata
Created: 2017-08-13 10:07
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 | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 39MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | application/xml | Optimised geometry |
wavefunction.wfn | 1MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C6H16P2.CH5B.2ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;/h5-6H2,1-4H3;1H2,2H3;2*1H;/q;;;;+2/p-2 |
inchi | InChI=1S/C6H16P2.CH5B.2ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;/h5-6H2,1-4H3;1H2,2H3;2*1H; |
inchi | InChI=1S/C6H16P2.CH5B.2ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;/h5-6H2,1-4H3;1H2,2H3;2*1H;/q;;;;+2/p-2 |
inchikey | MKBWLTKVUOOMTD-UHFFFAOYSA-L |
inchikey | XPHGYAQMGURMJD-UHFFFAOYSA-N |
inchikey | MKBWLTKVUOOMTD-UHFFFAOYSA-L |