XIV(L) - M062X as per Table S5

DOI: 10.14469/hpc/3840 Metadata

Created: 2018-03-07 10:35

Last modified: 2019-08-05 18:06

Author: Charles ROMAIN

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 234KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 944KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3827 DFT data as per Table S5 (M06-2X)

Subject Keywords

KeywordValue
inchi InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4-/m1/s1
inchikey JJTUDXZGHPGLLC-QWWZWVQMSA-N

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