DOI: 10.14469/hpc/12763 Metadata

Created: 2023-06-30 11:52

Last modified: 2023-07-06 11:47

Author: Chenlin Cai

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
3+1+Cl_between.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
3+1+Cl_between.log	374KB	chemical/x-gaussian-log	Gaussian log file
3+1+Cl_between.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/12674	Chenlin's 1st project

Subject Keywords

Keyword	Value
Gibbs_Energy	-1234.671820
inchi	InChI=1S/C10H10Cl.C10H11/c11-10-4-2-1-3-9(10)7-8-5-6-8;1-2-4-9(5-3-1)8-10-6-7-10/h1-4,7,10H,5-6H2;1-5,8,10H,6-7H2/t10-;/m0./s1
inchi	InChI=1S/C20H21Cl/c1-2-6-18(16(4-1)12-14-8-9-14)21-19-7-3-5-17(20(19)21)13-15-10-11-15/h1-7,12-14,18-20H,8-11H2/t18-,19-,20+/m0/s1
inchi	InChI=1S/C10H10Cl.C10H11/c11-10-4-2-1-3-9(10)7-8-5-6-8;1-2-4-9(5-3-1)8-10-6-7-10/h1-4,7,10H,5-6H2;1-5,8,10H,6-7H2/t10-;/m0./s1
inchikey	FVUCIFIOQRJDFT-SLFFLAALSA-N
inchikey	DERXPQWNYAGSQG-PPHPATTJSA-N

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