NAWNUV NBO

DOI: 10.14469/hpc/8378 Metadata

Created: 2021-07-04 06:11

Last modified: 2021-07-21 07:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -1798.470007
inchi InChI=1S/C22H25N2O4.Cl.H2O/c1-24-7-6-21-14-3-2-4-15(25)19(14)23-17(26)9-16-18(20(21)23)13(10-22(21,24)27)12(11-24)5-8-28-16;;/h2-5,13,16,18,20,25,27H,6-11H2,1H3;;1H2/t13-,16-,18-,20-,21-,22+;;/m0../s1
inchi InChI=1S/C22H28ClN2O5/c1-25-7-6-21-14-3-2-4-15(26)19(14)24-17(27)9-16-18(20(21)24)13(12(11-25)5-8-29-16)10-22(21,25)30-32-23-31-28/h2-5,13,16,18,20,23,26,28H,6-11H2,1H3/t13-,16-,18-,20-,21-,22+/m0/s1
inchi InChI=1S/C22H25N2O4.Cl.H2O/c1-24-7-6-21-14-3-2-4-15(25)19(14)23-17(26)9-16-18(20(21)23)13(10-22(21,24)27)12(11-24)5-8-28-16;;/h2-5,13,16,18,20,25,27H,6-11H2,1H3;;1H2/t13-,16-,18-,20-,21-,22+;;/m0../s1
inchikey HIYHSVZDJWCNIL-OKYZVTCASA-N
inchikey LTBWELYPOXPBLW-OOIDGDBZSA-N

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