UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-TZVPP, triplet, Ci with Cu flat, O-O= 1.483, E = -6251.9907, spin density

DOI: 10.14469/hpc/13112 Metadata

Created: 2023-08-23 09:23

Last modified: 2023-08-23 10:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
UTETEU-3-9-9.gjf 9KB chemical/x-gaussian-input Gaussian input file
UTETEU-3-9-9.log 271KB chemical/x-gaussian-log Gaussian log file
opt.cml 22KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/12584 Blue blood.

Subject Keywords

KeywordValue
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 AEYYLJGXLLFMFT-UHFFFAOYSA-N

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