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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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
DOI | Description |
---|---|
10.14469/hpc/4326 | Table 10. Dinitrogen Cycloelimination via Transition State 2 |
Subject Keywords
Keyword | Value |
---|---|
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 |