(R )-Adamantyldeuteriomethanol with 589nm, CCl4, conf0 B3LYP+GD3BJ/Def2-QZVPP, G = -505.296922

DOI: 10.14469/hpc/10051 Metadata

Created: 2022-01-12 20:05

Last modified: 2022-01-13 15:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
AdCHDOH+175-conf0-2-2-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
AdCHDOH+175-conf0-2-2-2.log 543KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 97MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9239 Computational and experimental data for Vibrational circular dichroism (VCD) analysis for a Stereoselective Hydride Transfer Reaction With Contributions From Attractive Dispersion Force Control

Subject Keywords

KeywordValue
Gibbs_Energy -505.296922
inchi InChI=1S/C11H18O/c12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-12H,1-6H2/t7-,8+,9-,10+,11-
inchikey DBUJFSXRBAWWSM-HQUNYVMJSA-N

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