PAZADO10
DOI: 10.14469/hpc/8808 Metadata
Created: 2021-09-05 07:17
Last modified: 2021-09-05 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
PAZADO10.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
PAZADO10.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 52MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1296.318334 |
inchi | InChI=1S/C21H23N2O.I/c1-23-14-20(17-8-4-2-5-9-17)12-22(16-23)13-21(15-23,19(20)24)18-10-6-3-7-11-18;/h2-11H,12-16H2,1H3;/t20-,21+; |
inchi | InChI=1S/C21H24IN2O/c1-24-14-23-12-20(15-8-4-2-5-9-15)17(25)21(13-23,16-10-6-3-7-11-16)19(24)27-22-26-18(20)24/h2-11,18-19,22H,12-14H2,1H3/t18-,19+,20-,21+ |
inchi | InChI=1S/C21H23N2O.I/c1-23-14-20(17-8-4-2-5-9-17)12-22(16-23)13-21(15-23,19(20)24)18-10-6-3-7-11-18;/h2-11H,12-16H2,1H3;/t20-,21+; |
inchikey | GNVJBWJBNFMKPC-FXELSEDVSA-N |
inchikey | MBMONSZYNMDUJV-XKFLBXONSA-N |