12b with dispersion, opt

DOI: 10.14469/hpc/5999 Metadata

Created: 2019-08-06 09:03

Last modified: 2019-08-06 10:00

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 13MB 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/5990 A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles.

Subject Keywords

KeywordValue
Gibbs_Energy -879.327568
inchi InChI=1S/C16H16N2O2/c19-13-3-1-2-11(8-13)15-17-6-4-14(18-15)16-5-7-20-10-12(16)9-16/h1-4,6,8,12,19H,5,7,9-10H2/t12-,16+/m1/s1
inchikey AEIPQWQRUBJPGJ-WBMJQRKESA-N

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