DOI: 10.14469/hpc/3858 Metadata

Created: 2018-03-08 14:14

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	500KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3710	11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H13BNO2.Cl/c8-6(9)4-5-2-1-3-7-5;/h5,8-9H,1-4,7H2;/t5-;/m0./s1
inchi	InChI=1S/C5H14BClNO2/c9-6-4-5-2-1-3-8(5)11-7-12-10-6/h5,7-9H,1-4H2/t5-/m0/s1
inchi	InChI=1S/C5H13BNO2.Cl/c8-6(9)4-5-2-1-3-7-5;/h5,8-9H,1-4,7H2;/t5-;/m0./s1
inchikey	DHYJKUYTOZXYCT-JEDNCBNOSA-N
inchikey	TUGGYBIWELFECN-YFKPBYRVSA-N
inchikey	DHYJKUYTOZXYCT-JEDNCBNOSA-N

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