DOI: 10.14469/hpc/2440 Metadata

Created: 2017-04-08 09:16

Last modified: 2019-02-05 16:48

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	152KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	69MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	10KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C27H25N4.2C2H6O.HO4S/c1-17-9-11-20(12-10-17)29-21-13-19(3)27-26(15-21)31(22-7-5-4-6-8-22)25-16-23(28)18(2)14-24(25)30-27;2*1-2-3;1-5(2,3)4/h4-16,29H,28H2,1-3H3;2*3H,2H2,1H3;(H,1,2,3)
inchi	InChI=1S/C27H26N4.2C2H6O.HO4S/c1-17-9-11-20(12-10-17)29-21-13-19(3)27-26(15-21)31(22-7-5-4-6-8-22)25-16-23(28)18(2)14-24(25)30-27;2*1-2-3;1-5(2,3)4/h4-16,25,29H,28H2,1-3H3;2*3H,2H2,1H3;(H,1,2,3)
inchikey	LSRLUIXWQRNPSB-UHFFFAOYSA-N
inchikey	OQPKWNZESINERZ-UHFFFAOYSA-N

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