DOI: 10.14469/hpc/4567 Metadata

Created: 2018-07-10 09:23

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	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	79MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/4462	Computational catalysis: mechanistic reality checks.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C16H16B2O5.C2H4O2.2CH5N/c1-13-19-17(15-9-5-3-6-10-15)21-14(2)22-18(20-13,23-17)16-11-7-4-8-12-16;1-2(3)4;2*1-2/h3-12H,1-2H3;1H3,(H,3,4);2*2H2,1H3
inchi	InChI=1S/C20H30B2N2O7/c1-14-25-21-16-8-10-20(11-9-16)34-39(20)12-19-29-35-23(3)37-31(21)22(27-14,28-15(2)26-21)17-6-4-5-7-18(17)33-32-13-24(38-31)36-30-19/h4-11,23H,12-13H2,1-3H3
inchi	InChI=1S/C16H16B2O5.C2H4O2.2CH5N/c1-13-19-17(15-9-5-3-6-10-15)21-14(2)22-18(20-13,23-17)16-11-7-4-8-12-16;1-2(3)4;2*1-2/h3-12H,1-2H3;1H3,(H,3,4);2*2H2,1H3
inchikey	MPJNIDJXBJBTKP-UHFFFAOYSA-N
inchikey	NVFNRJCLGXMHDJ-UHFFFAOYSA-N
inchikey	MPJNIDJXBJBTKP-UHFFFAOYSA-N

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