Catalytic Mitsunobo, 2 alt 2 ΔG = -2250.792908, ΔΔG = 25.4

DOI: 10.14469/hpc/6156 Metadata

Created: 2019-09-25 06:40

Last modified: 2019-10-03 10:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 808KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 116MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 0 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6186 Catalytic Mitsunobo

Subject Keywords

KeywordValue
Gibbs_Energy -2250.792908
inchi InChI=1S/C19H17OP.C7H3N2O6.C3H8O.H2O/c1-3-10-17(11-4-1)21(18-12-5-2-6-13-18)15-16-9-7-8-14-19(16)20-21;10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15;1-3(2)4;/h1-14,21H,15H2;1-3H;3-4H,1-2H3;1H2
inchikey NTSBGDMAWQYBQE-UHFFFAOYSA-N

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