DOI: 10.14469/hpc/13528 Metadata

Created: 2023-12-24 12:21

Last modified: 2023-12-28 08:55

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.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint.log	11MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.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
CR_tot_ener.svg	137KB	image/svg+xml	IRC energy profile
CF_19-17-16-15.svg	126KB	image/svg+xml	Dihedral profile for 19-17-16-15
CF_23-18-2-3.svg	124KB	image/svg+xml	Dihedral profile for 23-18-2-3

Member of collection / collaboration

DOI	Description
10.14469/hpc/13532	Molecules of the year 2023.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13529	Second part of IRC

Subject Keywords

Keyword	Value
inchi	InChI=1S/C22H19O/c1-15-13-16(2)21-20(14-15)19-10-6-9-18(22(19)23-21)12-11-17-7-4-3-5-8-17/h3-7,9-10,13-14H,11-12H2,1-2H3
inchi	InChI=1S/C22H19O/c1-14-12-15(2)21-19(13-14)18-8-5-7-17-11-10-16-6-3-4-9-20(16)23(21)22(17)18/h3-9,12-13H,10-11H2,1-2H3
inchi	InChI=1S/C22H19O/c1-15-13-16(2)21-20(14-15)19-10-6-9-18(22(19)23-21)12-11-17-7-4-3-5-8-17/h3-7,9-10,13-14H,11-12H2,1-2H3
inchikey	CGZPNRIEGJJXGK-UHFFFAOYSA-N
inchikey	MQVVISJCFJIOAE-UHFFFAOYSA-N
inchikey	CGZPNRIEGJJXGK-UHFFFAOYSA-N

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