Oxetane dimer, isomer 1 TS, G = -840.862584, IRC
DOI: 10.14469/hpc/10891 Metadata
Created: 2022-08-17 06:23
Last modified: 2022-08-18 09:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
oxetane-dimer-TS-840.862584.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
oxetane-dimer-TS-840.862584.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/2C5H8O3/c6-2-4-1-5(7)8-3-4;1-4(3-6)2-5(7)8/h2*4,6H,1-3H2/t2*4-/m11/s1 |
inchi | InChI=1S/2C5H8O3/c2*6-2-4-1-5(7)8-3-4/h2*4,6H,1-3H2/t2*4-/m11/s1 |
inchikey | CNFAKAXKSANRKJ-DGPROHSZSA-N |
inchikey | JMHPSJZFQZTVEC-DGPROHSZSA-N |