DOI: 10.14469/hpc/13803 Metadata

Created: 2024-02-11 13:56

Last modified: 2024-02-15 12:59

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
schrock-Rucycle-2-2-3.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
schrock-Rucycle-2-2-3.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	25MB	chemical/x-rawbinaryarray	Raw Binary Array File
RuF_tot_ener.svg	118KB	image/svg+xml	IRC energy response
RuR_DM.svg	110KB	image/svg+xml	IRC Dipole moment response
RuR_15-16.svg	107KB	image/svg+xml	IRC forming C-C bond length
RuF_tot_ener1.gif	1MB	image/gif	IRC animation, C-C bond forming reaction
RuF_tot_ener2.gif	756KB	image/gif	IRC animation, alkene complex formation

Member of collection / collaboration

DOI	Description
10.14469/hpc/13796	Mechanistic templates computed for the Grubbs alkene-metathesis reaction.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13824	First component of IRC

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H6.ClH.Cl.2H3P.Ru/c1-3-2;;;;;/h1-3H2;1H;;2*1H3;/q;;;;;-1/p+1
inchi	InChI=1S/C2H4.CH2.2ClH.2H3P.Ru/c1-2;;;;;;/h1-2H2;1H2;2*1H;2*1H3;
inchi	InChI=1S/C3H6.ClH.Cl.2H3P.Ru/c1-3-2;;;;;/h1-3H2;1H;;2*1H3;/q;;;;;-1/p+1
inchikey	ROWWQZNUSZLBEY-UHFFFAOYSA-O
inchikey	LZQILGRULKKXQG-UHFFFAOYSA-N
inchikey	ROWWQZNUSZLBEY-UHFFFAOYSA-O

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