oxirane (ethylene oxide)-trans-2,3-d2 (S,S) TPSSh chloroform Def2-TZVPP using iso=2, anharmonic

DOI: 10.14469/hpc/9154 Metadata

Created: 2021-09-26 18:13

Last modified: 2022-01-12 12:36

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
t323-ni-2-3.gjf 651 chemical/x-gaussian-input Gaussian input file
t323-ni-2-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9136 VCD calibrations of oxirane-trans-2,3-d2 (S,S)

Subject Keywords

KeywordValue
Gibbs_Energy -153.839353
inchi InChI=1S/C2H4O/c1-2-3-1/h1-2H2
inchikey IAYPIBMASNFSPL-UHFFFAOYSA-N

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