DOI: 10.14469/hpc/3688 Metadata

Created: 2018-02-22 09:30

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	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	705KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
chemdraw.cdxml	9KB	chemical/x-cdxml	Chemdraw representation

Member of collection / collaboration

DOI	Description
10.14469/hpc/3703	11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method.

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/C5H13BClNO2/c7-11-8-3-1-2-5(8)4-6(9)10/h5,8-10H,1-4H2/t5-/m0/s1
inchi	InChI=1S/C5H13BNO2.ClH/c8-6(9)4-5-2-1-3-7-5;/h5,8-9H,1-4,7H2;1H/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	ACRRGHRBNZDOKL-JEDNCBNOSA-N
inchikey	DHYJKUYTOZXYCT-JEDNCBNOSA-N
inchikey	SIJNRTNYFGPMII-YFKPBYRVSA-N
inchikey	DHYJKUYTOZXYCT-JEDNCBNOSA-N

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