DOI: 10.14469/hpc/12571 Metadata

Created: 2023-05-22 06:27

Last modified: 2023-05-25 07:34

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-2.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
UTETEU-2.log	9MB	chemical/x-gaussian-log	Gaussian log file
UTETEU.fchk	70MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	22KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	98MB	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	-6096.631393
inchi	InChI=1S/2C27H46BN6.2Cu/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;;/h2*13-21,28H,1-12H3;;/q2*-3;2*+3
inchi	InChI=1S/C54H92B2N12.2Cu/c1-31(2)39-25-41(33(5)6)63(57-39)55-65-43(35(9)10)27-47(59-65)51(17,18)69-71-53(21,22)49-29-45(37(13)14)67(61-49)56(64-42(34(7)8)26-40(58-64)32(3)4)68-46(38(15)16)30-50(62-68)54(23,24)72-70-52(19,20)48-28-44(36(11)12)66(55)60-48;;/h25-38,55-56H,1-24H3;;/q-6;2*+3
inchi	InChI=1S/2C27H46BN6.2Cu/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;;/h2*13-21,28H,1-12H3;;/q2*-3;2*+3
inchikey	IJJQXJJXHRKZDP-UHFFFAOYSA-N
inchikey	VXVLJRLPVRTDQY-UHFFFAOYSA-N

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