p-NH2 template

DOI: 10.14469/hpc/15490 Metadata

Created: 2025-08-21 07:18

Last modified: 2025-08-21 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
B3N3-c-r2scan-3c-p-NH2.gjf 7KB chemical/x-gaussian-input Gaussian input file
B3N3-c-r2scan-3c-p-NH2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 16MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -4328.179305
inchi InChI=1S/C32H32B3Cl3N2O4.C15H14N2O.C8H5NO2/c36-30-20-10-7-17-27(30)33(41)43-35(29-19-9-12-22-32(29)38,40-24-26-15-5-2-6-16-26)44-34(42,28-18-8-11-21-31(28)37)39-23-25-13-3-1-4-14-25;16-10-12-6-8-14(9-7-12)15(18)17-11-13-4-2-1-3-5-13;9-5-6-1-3-7(4-2-6)8(10)11/h1-22,41-42H,23-24,39-40H2;1-10H,11,17H2;1-5H
inchikey MPOCRYFYLGAJIZ-UHFFFAOYSA-N

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