Lidocaine HCl + H2O, no methyl ionic form with HF
DOI: 10.14469/hpc/3264 Metadata
Created: 2017-11-14 07:28
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 | 7KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 40MB | 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/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C12H19N2O.F.H2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11;;/h5-9,14H,3-4,10H2,1-2H3,(H,13,15);;1H2 |
inchi | InChI=1S/C12H21FN2O2/c1-3-15(4-2)10-12(16)14(11-8-6-5-7-9-11)18-13-19(15)20(13)17/h5-9,17H,3-4,10H2,1-2H3 |
inchi | InChI=1S/C12H19N2O.F.H2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11;;/h5-9,14H,3-4,10H2,1-2H3,(H,13,15);;1H2 |
inchikey | VYNGHXXUWWTBTF-UHFFFAOYSA-N |
inchikey | ZWNRIHCVVZVOGA-UHFFFAOYSA-N |
inchikey | VYNGHXXUWWTBTF-UHFFFAOYSA-N |