proxyozone cycloreversion, GS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 2H2O solvation on O, G = -1209.749860
DOI: 10.14469/hpc/11259 Metadata
Created: 2022-10-04 14:42
Last modified: 2022-10-04 15:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
checkpoint-13-2-7-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
checkpoint-13-2-7-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint-13-2.fchk | 24MB | 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 |
---|---|
Gibbs_Energy | -1209.749860 |
inchi | InChI=1S/C9H7F3N2O4.2H2O/c10-9(11,12)6-3-7(13(15)16)5-8(4-6)14-17-1-2-18-14;;/h3-5H,1-2H2;2*1H2 |
inchi | InChI=1S/C9H11F3N2O6/c10-9(11,12)6-3-7(13(15)16)5-8(4-6)14-19(21-17)1-2-20(14)22-18/h3-5,17-18H,1-2H2 |
inchi | InChI=1S/C9H7F3N2O4.2H2O/c10-9(11,12)6-3-7(13(15)16)5-8(4-6)14-17-1-2-18-14;;/h3-5H,1-2H2;2*1H2 |
inchikey | HJEGALJNWVYRSC-UHFFFAOYSA-N |
inchikey | JYNYRGHONVSXLZ-UHFFFAOYSA-N |