Bergman (CH2)4, CASSCF(8,8) G = -383.976515, DG = 0.143339 HF=-384.119854

DOI: 10.14469/hpc/14615 Metadata

Created: 2024-09-15 16:02

Last modified: 2024-09-23 10:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
EHAJOM-9.gjf 1KB chemical/x-gaussian-input Gaussian input file
EHAJOM-9.log 219KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 8MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14632 Mechanism of the Masamune-Bergman reaction. Part 4. Why is the DFT energy barrier too high?

Subject Keywords

KeywordValue
Gibbs_Energy -383.976515
inchi InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2H,3-4,7-8H2
inchi InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-2H,7-10H2/b2-1-
inchi InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2H,3-4,7-8H2
inchikey VYQSWAIOEVYAGK-UPHRSURJSA-N
inchikey LDFSLPFPIOHMKJ-UHFFFAOYSA-N

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