Lidocaine HCl + H2O, base form with HF and water rotated
DOI: 10.14469/hpc/3263 Metadata
Created: 2017-11-14 07:27
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 | 53MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | 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/C14H22N2O.FH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2 |
inchi | InChI=1S/C14H25FN2O2/c1-5-17(6-2)10-13(19(20-15)21-18)16-14-11(3)8-7-9-12(14)4/h7-9,16,18H,5-6,10H2,1-4H3 |
inchi | InChI=1S/C14H22N2O.FH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2 |
inchikey | QUHBLPLKGRIVBK-UHFFFAOYSA-N |
inchikey | HRKDYQPVYGSBPO-UHFFFAOYSA-N |
inchikey | QUHBLPLKGRIVBK-UHFFFAOYSA-N |