Addn/elim alternative to frag, TS1: addition to NCO, full system G=-2457.044039 DG = 15.3 NBO
DOI: 10.14469/hpc/6302 Metadata
Created: 2019-11-17 07:10
Last modified: 2019-11-17 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 663KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 32MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 11KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6305 | NBO Analyses |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C17H22NO9.C8H7NO.2C4H8O.Na/c1-8(19)22-7-10-11-12(25-16(2,3)24-11)13(23-10)18-6-9-14(20)26-17(4,5)27-15(9)21;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h6,10-13H,7H2,1-5H3;1-5H,6H2;2*1-4H2;/t10-,11-,12-,13-;;;;/m1..../s1 |
| inchikey | RSFSNFMYRPWKTR-SBIKDQPVSA-N |