NAWNUV NBO
DOI: 10.14469/hpc/8378 Metadata
Created: 2021-07-04 06:11
Last modified: 2021-07-21 07:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 7KB | 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 | -1798.470007 |
inchi | InChI=1S/C22H25N2O4.Cl.H2O/c1-24-7-6-21-14-3-2-4-15(25)19(14)23-17(26)9-16-18(20(21)23)13(10-22(21,24)27)12(11-24)5-8-28-16;;/h2-5,13,16,18,20,25,27H,6-11H2,1H3;;1H2/t13-,16-,18-,20-,21-,22+;;/m0../s1 |
inchi | InChI=1S/C22H28ClN2O5/c1-25-7-6-21-14-3-2-4-15(26)19(14)24-17(27)9-16-18(20(21)24)13(12(11-25)5-8-29-16)10-22(21,25)30-32-23-31-28/h2-5,13,16,18,20,23,26,28H,6-11H2,1H3/t13-,16-,18-,20-,21-,22+/m0/s1 |
inchi | InChI=1S/C22H25N2O4.Cl.H2O/c1-24-7-6-21-14-3-2-4-15(25)19(14)23-17(26)9-16-18(20(21)23)13(10-22(21,24)27)12(11-24)5-8-28-16;;/h2-5,13,16,18,20,25,27H,6-11H2,1H3;;1H2/t13-,16-,18-,20-,21-,22+;;/m0../s1 |
inchikey | HIYHSVZDJWCNIL-OKYZVTCASA-N |
inchikey | LTBWELYPOXPBLW-OOIDGDBZSA-N |