Infinitene, optrot, D2 C48 (4n)
DOI: 10.14469/hpc/10000 Metadata
Created: 2021-12-16 08:04
Last modified: 2021-12-16 09:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| mk209_chcl3_meoh_20190802-3.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| mk209_chcl3_meoh_20190802-3.log | 914KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 217MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10002 | Infinitene, C40, C44, C48 versions |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1843.117907 |
| inchi | InChI=1S/C48H24/c1-5-29-9-13-33-14-10-30-6-3-27-19-24-38-37-23-20-28-4-8-32-12-16-34-15-11-31-7-2-26-18-22-35-36(40(26)45(31)48(34)46(32)42(28)38)21-17-25(1)39(35)43(29)47(33)44(30)41(27)37/h1-24H |
| inchikey | UNGVIJDFRKDXKM-UHFFFAOYSA-N |