Infinitene, optrot, D2 C40 (4n)
DOI: 10.14469/hpc/10001 Metadata
Created: 2021-12-16 08:05
Last modified: 2021-12-16 09:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| infinitene-20-3.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| infinitene-20-3.log | 670KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 150MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 8KB | 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 | -1535.882150 |
| inchi | InChI=1S/C40H20/c1-5-25-9-10-26-6-2-23-15-20-32-31-19-16-24-4-8-28-12-11-27-7-3-22-14-18-29-30(34(22)39(27)40(28)36(24)32)17-13-21(1)33(29)37(25)38(26)35(23)31/h1-20H |
| inchikey | VHBPARMTIFXGJJ-UHFFFAOYSA-N |