PhICC + 9,10-dihydroanthracene, 1,2 Saddle=1, RHF IRC reverse
DOI: 10.14469/hpc/7670 Metadata
Created: 2020-12-17 05:47
Last modified: 2020-12-18 14:31
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 15MB | 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/C16H12.C6H5I/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14;7-6-4-2-1-3-5-6/h1,3-10,14H,11H2;1-5H |
inchi | InChI=1S/C14H11.C8H7I/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-9-8-6-4-3-5-7-8/h1-9H,10H2;1,3-7,9H |
inchi | InChI=1S/C16H12.C6H5I/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14;7-6-4-2-1-3-5-6/h1,3-10,14H,11H2;1-5H |
inchikey | MYVMZSOPAQDDLA-UHFFFAOYSA-N |
inchikey | JOROZUBMQPFZAA-UHFFFAOYSA-N |
inchikey | MYVMZSOPAQDDLA-UHFFFAOYSA-N |