Product, TS214a, b3lyp/6-311++g(d,p) TS biradical =>cis aziridine 353 -823.935530 => -823.994966 aziridine

DOI: 10.14469/hpc/4330 Metadata

Created: 2018-05-31 13:02

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 511KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
azir-cis-g16-opt-353.log 502KB chemical/x-gaussian-log Logfile for final aziridine product, b3lyp/6-311++g(d,p) -823.994966

Member of collection / collaboration

DOIDescription
10.14469/hpc/4326 Table 10. Dinitrogen Cycloelimination via Transition State 2

Subject Keywords

KeywordValue
inchi InChI=1S/C16H15NO2/c1-19-16(18)14-7-9-15(10-8-14)17-12-11-13-5-3-2-4-6-13/h2-11H,12H2,1H3
inchi InChI=1S/C16H15NO2/c1-19-16(18)13-7-9-14(10-8-13)17-11-15(17)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-,17+/m0/s1
inchi InChI=1S/C16H15NO2/c1-19-16(18)14-7-9-15(10-8-14)17-12-11-13-5-3-2-4-6-13/h2-11H,12H2,1H3
inchikey XNVJTRNJSTZJBR-DOTOQJQBSA-N
inchikey IDGINJJLTYJRRL-UHFFFAOYSA-N

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