proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -1286.150158 IRC reverse

DOI: 10.14469/hpc/11322 Metadata

Created: 2022-10-08 20:37

Last modified: 2022-10-09 09:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-18.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-18.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint-18.fchk 45MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11269 Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls.

Subject Keywords

KeywordValue
inchi InChI=1S/C9H7F3N2O4.3H2O/c10-9(11,12)6-3-7(13(15)16)5-8(4-6)14-17-1-2-18-14;;;/h3-5H,1-2H2;3*1H2
inchi InChI=1S/C8H5F3N2O3.CH2O.3H2O/c1-16-12-6-2-5(8(9,10)11)3-7(4-6)13(14)15;1-2;;;/h2-4H,1H2;1H2;3*1H2
inchi InChI=1S/C9H7F3N2O4.3H2O/c10-9(11,12)6-3-7(13(15)16)5-8(4-6)14-17-1-2-18-14;;;/h3-5H,1-2H2;3*1H2
inchikey GKUSRCHJTFNQAZ-UHFFFAOYSA-N
inchikey AEXRBRZERMXSGH-UHFFFAOYSA-N
inchikey GKUSRCHJTFNQAZ-UHFFFAOYSA-N

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