YEBGAP

DOI: 10.14469/hpc/14319 Metadata

Created: 2024-06-07 14:07

Last modified: 2024-06-08 06:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
YEBGAP.gjf 1KB chemical/x-gaussian-input Gaussian input file
YEBGAP.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 18MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/344 braddock

Subject Keywords

KeywordValue
Gibbs_Energy -1286.652329
inchi InChI=1S/C7H15N2OSi.Cl.H2O/c1-11(2)6-9-5-3-4-8-7(9)10-11;;/h8H,3-6H2,1-2H3;;1H2
inchi InChI=1S/C7H17ClN2O2Si/c1-13(2,12-14-8)6-10-5-3-4-9-7(10)11-13/h9,12H,3-6H2,1-2H3
inchi InChI=1S/C7H15N2OSi.Cl.H2O/c1-11(2)6-9-5-3-4-8-7(9)10-11;;/h8H,3-6H2,1-2H3;;1H2
inchikey QQQIABAOVGNPBT-UHFFFAOYSA-N
inchikey KTJIWVXBJZVBMQ-UHFFFAOYSA-N

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