iPr reactant extension (19)
DOI: 10.14469/hpc/8304 Metadata
Created: 2021-06-01 05:29
Last modified: 2021-06-01 12:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1441.4257
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 7MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 10KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
iPr reactant extension (19).svg | 4KB | image/svg+xml | Modelled structure |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/8089 | Reactants |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1441.425663 |
inchi | InChI=1S/C11H16O.C10H17O.2C4H8O.Li/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-8(2)9(11)6-7-10(3,4)5;2*1-2-4-5-3-1;/h7-10H,1-6H2;8-9H,1-5H3;2*1-4H2;/q;-1;;;+1/t8-,9+,10-,11-;9-;;;/m.1.../s1 |
inchi | InChI=1S/C11H16O.C10H17O.2C4H8O.Li/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-8(2)9(11)6-7-10(3,4)5;2*1-2-4-5-3-1;/h7-10H,1-6H2;8-9H,1-5H3;2*1-4H2;/q2*-1;;;+2/t8-,9+,10-,11-;9-;;;/m.1.../s1 |
inchi | InChI=1S/C11H16O.C10H17O.2C4H8O.Li/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-8(2)9(11)6-7-10(3,4)5;2*1-2-4-5-3-1;/h7-10H,1-6H2;8-9H,1-5H3;2*1-4H2;/q;-1;;;+1/t8-,9+,10-,11-;9-;;;/m.1.../s1 |
inchikey | KLCNPJISHXMDAO-LJVRJTQBSA-N |
inchikey | VOXCFOABCHAVEQ-LJVRJTQBSA-N |