proxyozone cycloreversion, TS3, N-Ar, m-CF3, m-NO2, Def2-TZVPP final product, G = -1286.219624
DOI: 10.14469/hpc/11288 Metadata
Created: 2022-10-07 14:03
Last modified: 2022-10-07 16:29
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.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-14-3-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-14-3.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11269 | Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1286.219624 |
| inchi | InChI=1S/C7H5F3N2O3.2CH2O.2H2O/c8-7(9,10)4-1-5(11-13)3-6(2-4)12(14)15;2*1-2;;/h1-3,11,13H;2*1H2;2*1H2 |
| inchi | InChI=1S/C9H13F3N2O7/c1-17-22-20-25-21(23-18-2)24-19-13-7-3-6(9(10,11)12)4-8(5-7)14(15)16/h3-5,13,20H,1-2H2 |
| inchi | InChI=1S/C7H5F3N2O3.2CH2O.2H2O/c8-7(9,10)4-1-5(11-13)3-6(2-4)12(14)15;2*1-2;;/h1-3,11,13H;2*1H2;2*1H2 |
| inchikey | MCMCYVMORKLFFB-UHFFFAOYSA-N |
| inchikey | STPQGCOSVSJFML-UHFFFAOYSA-N |