TS114, b3lyp+GD3BJ/6-311++G(d,p) 353 -933.459259 3.08
DOI: 10.14469/hpc/4280 Metadata
Created: 2018-05-24 14:23
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 | 603KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 13MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/4325 | Table 9. Azide-alkene cycloaddition via Transition State 1 |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C8H7N3O2.C8H8/c1-13-8(12)6-2-4-7(5-3-6)10-11-9;1-2-8-6-4-3-5-7-8/h2-5H,1H3;2-7H,1H2 |
inchi | InChI=1S/C16H15N3O2/c1-21-16(20)13-7-9-14(10-8-13)19-11-15(17-18-19)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-/m1/s1 |
inchi | InChI=1S/C8H7N3O2.C8H8/c1-13-8(12)6-2-4-7(5-3-6)10-11-9;1-2-8-6-4-3-5-7-8/h2-5H,1H3;2-7H,1H2 |
inchikey | JWNDNJKXAFGODO-UHFFFAOYSA-N |
inchikey | GXIXAUOQWOUTQH-OAHLLOKOSA-N |
inchikey | JWNDNJKXAFGODO-UHFFFAOYSA-N |