EGIHUY Def2-SVPP b3lyp
DOI: 10.14469/hpc/6178 Metadata
Created: 2019-09-29 08:30
Last modified: 2019-10-02 10:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 8KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 71MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 14KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6179 | Bond length alternation (BLA) in large aromatic rings: an experimental reality check. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C66H32Cl12N6/c67-31-7-1-8-32(68)55(31)61-43-19-21-45(79-43)62(56-33(69)9-2-10-34(56)70)47-23-25-49(81-47)64(58-37(73)13-4-14-38(58)74)51-27-29-53(83-51)66(60-41(77)17-6-18-42(60)78)54-30-28-52(84-54)65(59-39(75)15-5-16-40(59)76)50-26-24-48(82-50)63(46-22-20-44(61)80-46)57-35(71)11-3-12-36(57)72/h1-30,79,84H/b61-43+,61-44-,62-45+,62-47+,63-46-,63-48+,64-49+,64-51-,65-50+,65-52+,66-53-,66-54+ |
| inchikey | ZLWSRTWGFRIYRW-QOMARCDVSA-N |