bis methylene atrop, saddle=2 OH, G = -918.563390
DOI: 10.14469/hpc/10759 Metadata
Created: 2022-07-30 20:58
Last modified: 2022-07-31 09:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-14-3-2-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-14-3-2-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10761 | Atropisomerisation in methylene-methylene-polysiphenol |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -918.563390 |
| inchi | InChI=1S/C16H14O4/c17-11-5-7-1-2-8-6-12(18)16(20)10-4-3-9(15(11)19)13(7)14(8)10/h5-6,17-20H,1-4H2 |
| inchikey | FCIGGQNOBXLNBH-UHFFFAOYSA-N |