allyldifluoroborane-B3LYP/aug-cc-pvdz

DOI: 10.14469/hpc/9619 Metadata

Created: 2021-10-21 14:14

Last modified: 2022-04-26 13:11

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
allyldifluoroborane.gjf 836 chemical/x-gaussian-input Gaussian input file
allyldifluoroborane.log 156KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9857 B3LYP/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -341.968222
inchi InChI=1S/C3H5BF2/c1-2-3-4(5)6/h2H,1,3H2
inchikey DZPYCXVIFCNJRJ-UHFFFAOYSA-N

Edit