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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 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
| DOI | Description |
|---|---|
| 10.14469/hpc/12584 | Blue blood. |
Subject Keywords
| Keyword | Value |
|---|---|
| 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 |