DOI: 10.14469/hpc/3750 Metadata

Created: 2018-03-02 06:42

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	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	263MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	10KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3724	Hypervalent or not? A fluxional triselenide.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C24H60N2P4Se5/c1-17(2)27(31,18(3)4)25-29(21(9)10,22(11)12)33-35-34-30(23(13)14,24(15)16)26-28(32,19(5)6)20(7)8/h17-24,27-30H,1-16H3
inchi	InChI=1S/C24H60N2P4Se5/c1-17(2)27(18(3)4)25-28(19(5)6,20(7)8)32-35(31-27)33-29(21(9)10,22(11)12)26-30(34-35,23(13)14)24(15)16/h17-24,27-30H,1-16H3
inchi	InChI=1S/C24H60N2P4Se5/c1-17(2)27(31,18(3)4)25-29(21(9)10,22(11)12)33-35-34-30(23(13)14,24(15)16)26-28(32,19(5)6)20(7)8/h17-24,27-30H,1-16H3
inchikey	XYYOWBSTSOBMJR-UHFFFAOYSA-N
inchikey	QMHPGPKFAWWWNQ-UHFFFAOYSA-N
inchikey	XYYOWBSTSOBMJR-UHFFFAOYSA-N

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