NITRUH 2+ G = -1817.500650

DOI: 10.14469/hpc/13530 Metadata

Created: 2023-12-25 07:43

Last modified: 2023-12-28 08:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
NITRUH-8-2.gjf 6KB chemical/x-gaussian-input Gaussian input file
NITRUH-8-2.log 8MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 213MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 14KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 352MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13532 Molecules of the year 2023.

Subject Keywords

KeywordValue
Gibbs_Energy -1817.500650
inchi InChI=1S/C41H62N4/c1-26(2)30-19-17-20-31(27(3)4)34(30)44-36(38(9,10)23-40(44,13)14)42-25-43-37-39(11,12)24-41(15,16)45(37)35-32(28(5)6)21-18-22-33(35)29(7)8/h17-22,26-29H,23-24H2,1-16H3/b42-36-,43-37+
inchikey UOMUTDIIWTVYMO-YEPFNWBHSA-N

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