Co(II)-Tetraphenylporphyrin, +1 singlet, flattened Ph freq S4 E= -3294.79769563 G=-3294.249729 (+48.2 or 67.1)

DOI: 10.14469/hpc/5478 Metadata

Created: 2019-04-15 14:28

Last modified: 2019-04-15 15:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 940KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 48MB 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/5484 Visualizing vibrational normal modes of a single molecule: Charge=+1

Subject Keywords

KeywordValue
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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