Co(II)-Tetraphenylporphyrin, +1 singlet, S4 symmetry, twisted Ph, excited state?, E= -3294.85842742 G=-3294.326544
DOI: 10.14469/hpc/5477 Metadata
Created: 2019-04-15 14:27
Last modified: 2019-04-15 15:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 50MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 9KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5484 | Visualizing vibrational normal modes of a single molecule: Charge=+1 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3294.326544 |
| inchi | InChI=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-; |
| inchikey | LSZLYWSRWXFMOI-DAJBKUBHSA-N |