DOI: 10.14469/hpc/1759 Metadata

Created: 2016-10-10 17:21

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	70KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	57MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	9KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
chemdraw.cdxml	22KB	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/C14H26BN3O2.C6H18BN3/c1-16(2)15(17(3)4,18(5)6)20-14(19)12-13-10-8-7-9-11-13;1-8(2)7(9(3)4)10(5)6/h7-11,16H,12H2,1-6H3;1-6H3
inchi	InChI=1S/C12H19BN2O2.C6H18BN3.C2H7N/c1-14(2)13(15(3)4)17-12(16)10-11-8-6-5-7-9-11;1-8(2)7(9(3)4)10(5)6;1-3-2/h5-9H,10H2,1-4H3;1-6H3;3H,1-2H3
inchi	InChI=1S/C14H25BN3O2/c1-16(2)15(17(3)4,18(5)6)20-14(19)12-13-10-8-7-9-11-13/h7-11H,12H2,1-6H3/q-1
inchi	InChI=1S/C14H26BN3O2.C6H18BN3/c1-16(2)15(17(3)4,18(5)6)20-14(19)12-13-10-8-7-9-11-13;1-8(2)7(9(3)4)10(5)6/h7-11,16H,12H2,1-6H3;1-6H3
inchikey	LGKUOMQYQFDVTP-UHFFFAOYSA-N
inchikey	QJJZPWQZWQLCEP-UHFFFAOYSA-N
inchikey	ORLLXUMRCISIOF-UHFFFAOYSA-N
inchikey	LGKUOMQYQFDVTP-UHFFFAOYSA-N
inchikey	Try -H option for more information.

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