UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-SVPP, Singlet, E = -6248.127267, G = -6246.807507 DG = -2.4

DOI: 10.14469/hpc/12569 Metadata

Created: 2023-05-22 06:22

Last modified: 2023-05-25 07:38

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
UTETEU.gjf 9KB chemical/x-gaussian-input Gaussian input file
UTETEU.log 7MB chemical/x-gaussian-log Gaussian log file
UTETEU.fchk 73MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 22KB 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.

Associated DOIs

Current dataset ...DOIDescription
References 10.1002/anie.201603970 A Dinitrogen Dicopper(I) Complex via a Mixed-Valence Dicopper Hydride
References 10.1021/ja00030a025 A new model for dioxygen binding in hemocyanin. Synthesis, characterization, and molecular structure of the .mu.-.eta.2:.eta.2 peroxo dinuclear copper(II) complexes, [Cu(HB(3,5-R2pz)3)]2(O2) (R = isopropyl and Ph)

Subject Keywords

KeywordValue
Gibbs_Energy -6246.807507
inchi InChI=1S/2C27H46BN6.2Cu.O2/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;;;/q;-3;+1;+4;-2
inchi InChI=1S/2C27H46BN6.2Cu.O2/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/2C27H46BN6.2Cu.O2/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;;;/q;-3;+1;+4;-2
inchikey OASRXKAMWNTFDL-UHFFFAOYSA-N
inchikey AEYYLJGXLLFMFT-UHFFFAOYSA-N

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