oxirane (ethylene oxide)-trans-2,3-d0 RHF chloroform Def2-TZVPP test of iso=1 harmonic only

DOI: 10.14469/hpc/9140 Metadata

Created: 2021-09-26 09:25

Last modified: 2022-01-12 12:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
t323-ni-2-2-2-2.gjf 564 chemical/x-gaussian-input Gaussian input file
t323-ni-2-2-2-2.log 198KB 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 -152.899166
inchi InChI=1S/C2H4O/c1-2-3-1/h1-2H2
inchikey IAYPIBMASNFSPL-UHFFFAOYSA-N

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