UTETEU minus O2 singlet, Def2-SVPP, Cu-Cu 3.617 bond, G = -6096.632367 => -6,246.803731

DOI: 10.14469/hpc/12580 Metadata

Created: 2023-05-24 07:53

Last modified: 2023-05-25 07:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
UTETEU-2-3-2-6-3.gjf 9KB chemical/x-gaussian-input Gaussian input file
UTETEU-2-3-2-6-3.log 13MB 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 100MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/12584 Blue blood.

Subject Keywords

KeywordValue
Gibbs_Energy -6096.632367
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/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*-2;2*+2
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 PXVJRKNHAJSDEW-UHFFFAOYSA-N
inchikey VXVLJRLPVRTDQY-UHFFFAOYSA-N

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