MPV 2 + t-butyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, TS, G = -1712.698928 DG = 1.39
DOI: 10.14469/hpc/7960 Metadata
Created: 2021-02-27 15:45
Last modified: 2021-05-13 17:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 12KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1712.698928 |
inchi | InChI=1S/C17H25O.C11H16O.2C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;/m1..../s1 |
inchikey | SWHHBFDHELWCBW-NAFMCOLYSA-N |