PAZADO10

DOI: 10.14469/hpc/8808 Metadata

Created: 2021-09-05 07:17

Last modified: 2021-09-05 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
PAZADO10.gjf 2KB chemical/x-gaussian-input Gaussian input file
PAZADO10.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 52MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -1296.318334
inchi InChI=1S/C21H23N2O.I/c1-23-14-20(17-8-4-2-5-9-17)12-22(16-23)13-21(15-23,19(20)24)18-10-6-3-7-11-18;/h2-11H,12-16H2,1H3;/t20-,21+;
inchi InChI=1S/C21H24IN2O/c1-24-14-23-12-20(15-8-4-2-5-9-15)17(25)21(13-23,16-10-6-3-7-11-16)19(24)27-22-26-18(20)24/h2-11,18-19,22H,12-14H2,1H3/t18-,19+,20-,21+
inchi InChI=1S/C21H23N2O.I/c1-23-14-20(17-8-4-2-5-9-17)12-22(16-23)13-21(15-23,19(20)24)18-10-6-3-7-11-18;/h2-11H,12-16H2,1H3;/t20-,21+;
inchikey GNVJBWJBNFMKPC-FXELSEDVSA-N
inchikey MBMONSZYNMDUJV-XKFLBXONSA-N

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