HDA-2+4 mechanism, TS

DOI: 10.14469/hpc/2684 Metadata

Created: 2017-06-22 13:17

Last modified: 2023-06-13 14:26

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 919KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/12683 Spivey

Subject Keywords

KeywordValue
inchi InChI=1S/C17H16O2/c18-16-9-5-4-8-15(16)17-14(10-11-19-17)12-13-6-2-1-3-7-13/h1-9,12,14,17H,10-11H2/t14-,17+/m1/s1
inchi InChI=1S/C17H16O2/c18-17-12-5-4-11-16(17)14-19-13-7-6-10-15-8-2-1-3-9-15/h1-6,8-12,14H,7,13H2/b10-6+,16-14+
inchi InChI=1S/C17H16O2/c18-16-9-5-4-8-15(16)17-14(10-11-19-17)12-13-6-2-1-3-7-13/h1-9,12,14,17H,10-11H2/t14-,17+/m1/s1
inchikey XFPGIBRBZKPNCM-PBHICJAKSA-N
inchikey PXEFDDJDKOSKIY-KMNNAZTRSA-N
inchikey XFPGIBRBZKPNCM-PBHICJAKSA-N

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