UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-TZVPP, single Cu, triplet G = -2342.730758

DOI: 10.14469/hpc/12883 Metadata

Created: 2023-07-20 12:21

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 1KB chemical/x-gaussian-input Gaussian input file
UTETEU-4-6.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 32MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
rawbinaryarray.baf 48MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/12584 Blue blood.

Subject Keywords

KeywordValue
Gibbs_Energy -2342.730758
inchi InChI=1S/C9H10BN6.Cu/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-10H;/q-3;+3
inchi InChI=1S/C9H10BN6.Cu/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-10H;/q-2;+2
inchi InChI=1S/C9H10BN6.Cu/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-10H;/q-3;+3
inchikey QCFSMYQXJBONPW-UHFFFAOYSA-N
inchikey KRLHZRFADGZOJI-UHFFFAOYSA-N

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