p-nitro-MCP, Cl ion pair (Def2-tzvpp)

DOI: 10.14469/hpc/12875 Metadata

Created: 2023-07-18 20:11

Last modified: 2023-07-23 09:01

Author: Chenlin Cai

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
4-NO2-MCP-Cl.gjf 1KB chemical/x-gaussian-input Gaussian input file
4-NO2-MCP-Cl.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/12674 Chenlin's 1st project

Subject Keywords

KeywordValue
Gibbs_Energy -1052.514182
inchi InChI=1S/C10H10NO2.Cl/c12-11(13)10-5-3-9(4-6-10)7-8-1-2-8;/h3-8H,1-2H2;
inchi InChI=1S/C10H10ClNO2/c11-15-10(7-1-2-7)8-3-5-9(6-4-8)12(13)14/h3-7H,1-2H2
inchi InChI=1S/C10H10NO2.Cl/c12-11(13)10-5-3-9(4-6-10)7-8-1-2-8;/h3-8H,1-2H2;
inchikey PBILJYUHKKCSFZ-UHFFFAOYSA-N
inchikey LQUVSYFNWDORMT-UHFFFAOYSA-N

Edit