iPr reactant extension (19)

DOI: 10.14469/hpc/8304 Metadata

Created: 2021-06-01 05:29

Last modified: 2021-06-01 12:28

Author: Natnicha Limpaitoon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Reactant, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1441.4257

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/8089 Reactants

Subject Keywords

KeywordValue
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

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