UTETEU as an internal salt model for hemocyanin, with CO replacing O2, G = -6209.897530

DOI: 10.14469/hpc/12583 Metadata

Created: 2023-05-25 07:09

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

FilenameSizeTypeDescription
UTETEU-8.gjf 9KB chemical/x-gaussian-input Gaussian input file
UTETEU-8.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 102MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/12584 Blue blood.

Subject Keywords

KeywordValue
Gibbs_Energy -6209.897530
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/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*-2;;2*+2
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 MBOOGOZLVAGYGD-UHFFFAOYSA-N
inchikey OABWVAIXPJYGKD-UHFFFAOYSA-N

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