DOI: 10.14469/hpc/5556 Metadata

Created: 2019-04-25 14:12

Last modified: 2019-04-25 15:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	69MB	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	-3294.394180
inchi	InChI=1S/C44H28N4.Co/c1-5-13-21-14(6-1)50-58-38-30-25(21)29-37(57-49-13)39-31(45-29)26-22-15(51-59-39)7-2-9-17(22)53-61-41-33(26)47-35-28-24-19(55-63-43(35)41)11-4-12-20(24)56-64-44-36(28)48-34-27-23-16(52-60-40(38)32(27)46-30)8-3-10-18(23)54-62-42(34)44;/h1-12H;/q-2;+2
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
inchikey	MXQDVLVOUZPYJB-UHFFFAOYSA-N
inchikey	LSZLYWSRWXFMOI-DAJBKUBHSA-N

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