UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-TZVPP, Singlet, O-O = 1.53, without iPr groups G =-4836.09469

DOI: 10.14469/hpc/12862 Metadata

Created: 2023-07-18 06:45

Last modified: 2023-08-14 10:19

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
UTETEU-4-6.gjf 3KB chemical/x-gaussian-input Gaussian input file
UTETEU-4-6.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 88MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 8KB chemical/x-cml Optimised geometry
rawbinaryarray.baf 147MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/12584 Blue blood.

Subject Keywords

KeywordValue
Gibbs_Energy -4836.094693
inchi InChI=1S/2C9H10BN6.2Cu.O2/c2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;1-2/h2*1-10H;;;/q;-3;+1;+4;-2
inchi InChI=1S/2C9H10BN6.2Cu.O2/c2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;1-2/h2*1-10H;;;/q2*-2;2*+2;
inchi InChI=1S/2C9H10BN6.2Cu.O2/c2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;1-2/h2*1-10H;;;/q;-3;+1;+4;-2
inchikey LYANXPQIDLTUDD-UHFFFAOYSA-N
inchikey SQODKQXJQLPPIJ-UHFFFAOYSA-N

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