Bergman (CH2)4, CASSCF(6,6) Def2-tzvpp reactant, G = -384.435295

DOI: 10.14469/hpc/14645 Metadata

Created: 2024-10-08 08:18

Last modified: 2024-10-09 16:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
EHAJOM-9-6-3-11-2-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
EHAJOM-9-6-3-11-2-2.log 142KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 16MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -384.435295
inchi InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-2H,7-10H2/b2-1-
inchikey VYQSWAIOEVYAGK-UPHRSURJSA-N

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