KALGAJ Cu=N bond, G = -3198.756639
DOI: 10.14469/hpc/14310 Metadata
Created: 2024-06-02 13:14
Last modified: 2024-06-08 06:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| KALGAJ-9.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| KALGAJ-9.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 216MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 327MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3198.756639 |
| inchi | InChI=1S/C23H29N2.C13H10N.Cu/c1-14-9-16(3)22(17(4)10-14)24-20(7)13-21(8)25-23-18(5)11-15(2)12-19(23)6;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h9-13H,1-8H3;1-10H;/q-2;-1;+3 |
| inchikey | NQDCNHLCKJWCKK-UHFFFAOYSA-N |