DOI: 10.14469/hpc/12694 Metadata

Created: 2023-06-16 06:16

Last modified: 2024-06-23 08:33

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-12.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-12.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-12.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	16MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14359	Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP

Subject Keywords

Keyword	Value
inchi	InChI=1S/C20H21/c1-3-7-17(8-4-1)19-13-14-20(19,15-16-11-12-16)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2/t19-,20-/m1/s1
inchi	InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t18-,20+/m1/s1
inchi	InChI=1S/C20H21/c1-3-7-17(8-4-1)19-13-14-20(19,15-16-11-12-16)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2/t19-,20-/m1/s1
inchikey	QUOUPUGHAHUQSY-WOJBJXKFSA-N
inchikey	CTSZQXRCEVZGLK-QUCCMNQESA-N
inchikey	QUOUPUGHAHUQSY-WOJBJXKFSA-N

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