Infinitene, optrot, C2 C44 (4n+2)
DOI: 10.14469/hpc/10037 Metadata
Created: 2021-12-16 18:19
Last modified: 2022-03-21 15:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| infinitene-22-3.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| infinitene-22-3.log | 789KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 182MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10002 | Infinitene, C40, C44, C48 versions |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1689.475891 |
| inchi | InChI=1S/C44H22/c1-5-27-9-10-28-6-2-24-16-22-35-33-20-18-26-4-8-30-12-14-31-13-11-29-7-3-25-17-19-32-34(38(25)42(29)44(31)43(30)39(26)35)21-15-23(1)36(32)40(27)41(28)37(24)33/h1-22H |
| inchikey | VDTSKNMUPJLZLW-UHFFFAOYSA-N |