proxyozone cycloreversion, GS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 2H2O solvation on O,N, G = -1209.750980

DOI: 10.14469/hpc/11261 Metadata

Created: 2022-10-04 17:23

Last modified: 2022-10-06 07:26

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
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

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

Subject Keywords

KeywordValue
Gibbs_Energy -1209.750980
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(21-17)19-1-2-20(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 ABZRQSYSIIPVDB-UHFFFAOYSA-N
inchikey JYNYRGHONVSXLZ-UHFFFAOYSA-N

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