Co(II)-Tetraphenylporphyrin, doublet, S4 symmetry E= -3295.11874942 G=-3294.586931

DOI: 10.14469/hpc/5480 Metadata

Created: 2019-04-15 14:35

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 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 78MB 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/5485 Visualizing vibrational normal modes of a single molecule. Neutral systems

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

Edit