DOI: 10.14469/hpc/12583 Metadata

Created: 2023-05-25 07:09

Last modified: 2023-05-25 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
UTETEU-8.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
UTETEU-8.log	18MB	chemical/x-gaussian-log	Gaussian log file
UTETEU.fchk	73MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	23KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	102MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/12584	Blue blood.

Subject Keywords

Keyword	Value
Gibbs_Energy	-6209.897530
inchi	InChI=1S/2C27H46BN6.CO.2Cu/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;1-2;;/h2*13-21,28H,1-12H3;;;/q2*-3;;2*+3
inchi	InChI=1S/2C27H46BN6.CO.2Cu/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;1-2;;/h2*13-21,28H,1-12H3;;;/q2*-2;;2*+2
inchi	InChI=1S/2C27H46BN6.CO.2Cu/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;1-2;;/h2*13-21,28H,1-12H3;;;/q2*-3;;2*+3
inchikey	MBOOGOZLVAGYGD-UHFFFAOYSA-N
inchikey	OABWVAIXPJYGKD-UHFFFAOYSA-N

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