DOI: 10.14469/hpc/1746 Metadata

Created: 2016-10-05 08:17

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	52MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	0	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
chemdraw.cdxml	17KB	chemical/x-cdxml	Chemdraw representation

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/C26H28BNO6/c1-28(2)27(32-24(29)18-21-12-6-3-7-13-21,33-25(30)19-22-14-8-4-9-15-22)34-26(31)20-23-16-10-5-11-17-23/h3-17,28H,18-20H2,1-2H3
inchi	InChI=1S/C26H39BNO6/c1-28(2)27(32-24(29)18-21-12-6-3-7-13-21,33-25(30)19-22-14-8-4-9-15-22)34-26(31)20-23-16-10-5-11-17-23/h3,6-7,12-13,22-23H,4-5,8-11,14-20H2,1-2H3/q-1
inchi	InChI=1S/C26H28BNO6/c1-28(2)27(32-24(29)18-21-12-6-3-7-13-21,33-25(30)19-22-14-8-4-9-15-22)34-26(31)20-23-16-10-5-11-17-23/h3-17,28H,18-20H2,1-2H3
inchikey	ZBHOOUYHVVDKAH-UHFFFAOYSA-N
inchikey	Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey	JROPKFFTOULVAZ-UHFFFAOYSA-N
inchikey	Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey	ZBHOOUYHVVDKAH-UHFFFAOYSA-N

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