Catalytic Mitsunobo, 3 ΔG=-2250.809403 ΔΔG = =15.0

DOI: 10.14469/hpc/6189 Metadata

Created: 2019-09-30 07:31

Last modified: 2019-10-03 10:57

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 117MB 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 -2250.809403
inchi InChI=1S/C22H25O2P.C7H3N2O6.H2O/c1-18(2)24-25(20-12-5-3-6-13-20,21-14-7-4-8-15-21)17-19-11-9-10-16-22(19)23;10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15;/h3-16,18,23,25H,17H2,1-2H3;1-3H;1H2
inchi InChI=1S/C29H30N2O9P/c1-21(2)37-41(24-12-5-3-6-13-24,25-14-7-4-8-15-25)20-22-11-9-10-16-28(22)38-42-40-43-39-29(32)26-18-17-23(30(33)34)19-27(26)31(35)36/h3-19,21,40-41H,20H2,1-2H3
inchi InChI=1S/C22H25O2P.C7H3N2O6.H2O/c1-18(2)24-25(20-12-5-3-6-13-20,21-14-7-4-8-15-21)17-19-11-9-10-16-22(19)23;10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15;/h3-16,18,23,25H,17H2,1-2H3;1-3H;1H2
inchikey TUXRKRQVEVRIBQ-UHFFFAOYSA-N
inchikey AZDCJHHAQRVZRE-UHFFFAOYSA-N

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