Pinacol, step 100 on reaction path, NBO

DOI: 10.14469/hpc/13118 Metadata

Created: 2023-08-24 10:05

Last modified: 2023-08-24 17:36

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
pin-10.gjf 1KB chemical/x-gaussian-input Gaussian input file
pin-10.log 296KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/12683 Spivey

Subject Keywords

KeywordValue
inchi InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2
inchi InChI=1S/C5H10O.CH3.H2O/c1-4(2)5(3)6;;/h6H,1-3H3;1H3;1H2
inchi InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2
inchikey KOMFWUFHTFQHSZ-UHFFFAOYSA-N
inchikey IDYJQKKQYWAXDS-UHFFFAOYSA-N
inchikey KOMFWUFHTFQHSZ-UHFFFAOYSA-N

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