UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-TZVPP, single Cu, singlet G =-2342.871269 2G = -4,685.742538
DOI: 10.14469/hpc/12863 Metadata
Created: 2023-07-18 15:59
Last modified: 2023-08-14 10:17
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| UTETEU-4-6.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| UTETEU-4-6.log | 804KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12584 | Blue blood. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2342.871269 |
| 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 |