Fluoridation, reactant using O Def2-TZVPPD -1566.962164
DOI: 10.14469/hpc/4709 Metadata
Created: 2018-09-16 08:51
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 | 10KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 174MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 9KB | 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 | -1566.962164 |
inchi | InChI=1S/C33H41FN2O/c1-22(2)27-16-12-17-28(23(3)4)31(27)35-20-21-36(33(35,34)37-26-14-10-9-11-15-26)32-29(24(5)6)18-13-19-30(32)25(7)8/h9-25H,1-8H3 |
inchikey | VIZPUNGAKVLPDB-UHFFFAOYSA-N |