Catalytic Mitsunobo, 2 ΔG=-2250.790025, ΔΔG = 27.2

DOI: 10.14469/hpc/6188 Metadata

Created: 2019-09-30 07:31

Last modified: 2019-10-26 08:49

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 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 118MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 8KB 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 -2250.790025
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
inchi InChI=1S/C29H30N2O9P/c1-29(2)38-46-40(28(32)22-16-15-20(30(33)34)17-23(22)31(35)39-45-36)42-25-13-7-6-12-24(25)41(21-10-4-3-5-11-21)18-19-9-8-14-26(43-44-29)27(19)37-41/h3-17,36,41H,18H2,1-2H3
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 LYMBPGLYVLKKHB-UHFFFAOYSA-N
inchikey NTSBGDMAWQYBQE-UHFFFAOYSA-N

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