Ethane, inversion. ADMP dynamics, 1000 steps.

DOI: 10.14469/hpc/2330 Metadata

Created: 2017-03-20 14:13

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 653 chemical/x-gaussian-input Gaussian input file
gaussian.log 7MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/CH3.CH2.H/h1H3;1H2;
inchi InChI=1S/C2H6/c1-2-3/h2-3H,1H3
inchi InChI=1S/C2H4.2H/c1-2;;/h1-2H2;;
inchikey MEEFSFSVWRFIIH-UHFFFAOYSA-N
inchikey FFOBEWHNYMAKNO-UHFFFAOYSA-N
inchikey INBSKGFQPJDYOY-UHFFFAOYSA-N

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