VAJHAP, candidate for largest angle at 4-coordinate carbon => CH2 to open angle, NBO Wiberg
DOI: 10.14469/hpc/11151 Metadata
Created: 2022-09-11 09:11
Last modified: 2022-09-12 07:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| VAJHAP-CH2-2.gjf | 958 | chemical/x-gaussian-input | Gaussian input file |
| VAJHAP-CH2-2.log | 207KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11148 | What is the largest angle possible at 4-coordinate carbon? |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H8/c1-4-2-6(4)3-5(1)6/h4-5H,1-3H2/t4-,5-,6-/m0/s1 |
| inchikey | SWKZTARPTFSHCA-ZLUOBGJFSA-N |