Final closure RP +
DOI: 10.14469/hpc/8397 Metadata
Created: 2021-07-09 17:01
Last modified: 2021-07-21 07:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 42MB | 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/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C6H12B2O5.C3H7NO.CH5N.H2O/c1-5(9)11-8(4)12-6(2)10-7(3)13-8;1-3(5)4-2;1-2;/h1-4H3;1-2H3,(H,4,5);2H2,1H3;1H2 |
inchi | InChI=1S/C10H26B2N2O7/c1-8(14(7)22-13-6)18-23-21-24-19-10(3)17-12(5)20-11(4)16-9(2)15/h13H2,1-7H3 |
inchi | InChI=1S/C6H12B2O5.C3H7NO.CH5N.H2O/c1-5(9)11-8(4)12-6(2)10-7(3)13-8;1-3(5)4-2;1-2;/h1-4H3;1-2H3,(H,4,5);2H2,1H3;1H2 |
inchikey | YZLSCZYDUKOGMB-UHFFFAOYSA-N |
inchikey | UGVGWAVRCOLGSK-UHFFFAOYSA-N |
inchikey | YZLSCZYDUKOGMB-UHFFFAOYSA-N |