Product 1st =reactant=resting for regeneration, CCSD(T)/Def2-SVP E=-1079.118791
DOI: 10.14469/hpc/7066 Metadata
Created: 2020-03-27 07:47
Last modified: 2020-03-29 14:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 83KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 7MB | 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/C4H10B2O4.C3H7NO.C2H4O2.CH5N/c1-4-8-5(2)10-6(3,7)9-4;1-3(5)4-2;1-2(3)4;1-2/h7H,1-3H3;1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3 |
inchi | InChI=1S/C4H10B2O4.C3H7NO.C2H4O2.CH5N/c1-4(7)9-6(3)10-5(2)8;1-3(5)4-2;1-2(3)4;1-2/h8H,1-3H3;1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3 |
inchi | InChI=1S/C4H10B2O4.C3H7NO.C2H4O2.CH5N/c1-4-8-5(2)10-6(3,7)9-4;1-3(5)4-2;1-2(3)4;1-2/h7H,1-3H3;1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3 |
inchikey | HKVWHCYJVWFYBV-UHFFFAOYSA-N |
inchikey | GYEVSVOOMQQSPZ-UHFFFAOYSA-N |
inchikey | HKVWHCYJVWFYBV-UHFFFAOYSA-N |