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

Author: Henry Rzepa

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

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/5486 Visualizing vibrational normal modes of a single molecule. Charge=-1

Subject Keywords

KeywordValue
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

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