DOI: 10.14469/hpc/12582 Metadata

Created: 2023-05-25 07:07

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-8-4.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
UTETEU-8-4.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	109MB	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	-6209.901934
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/C55H92B2N12O.2Cu/c1-31(2)40-21-43(32(3)4)64(58-40)56-65-44(33(5)6)22-41(59-65)38(15)52-75-74-30-55(79-76-52)29-73-71-27-39(42-23-45(34(7)8)66(56)60-42)28-72-78-54(18,19)50-25-47(36(11)12)68(62-50)57(69-48(37(13)14)26-51(55)63-69)67-46(35(9)10)24-49(61-67)53(16,17)77-70-20;;/h21-26,31-39,52,56-57H,27-30H2,1-19H3;;/q-1;;+1/t38-,39+,52+,55-;;/m0../s1
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	QSJCWXFCGKTABU-UDUZAPEESA-N
inchikey	OABWVAIXPJYGKD-UHFFFAOYSA-N

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