Co(II)-Tetraphenylporphyrin, -1 triplet, up-down-up-down isomer, C2v G=-3294.647447 Guess=Huckel 3B2
DOI: 10.14469/hpc/5562 Metadata
Created: 2019-04-27 06:15
Last modified: 2019-04-28 09:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation. Convergence to the lowest energy electronic state (3B2) is achieved using a Huckel initial guess rather than the default Harries, which gives the higher energy 3A2
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 106MB | 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/5486 | Visualizing vibrational normal modes of a single molecule. Charge=-1 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3294.647447 |
| 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 |