Catalytic Mitsunobo, 4, ΔG=-2250.826153 ΔΔG= +4.5

DOI: 10.14469/hpc/6191 Metadata

Created: 2019-09-30 07:31

Last modified: 2019-10-03 10:56

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 7MB 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 -2250.826153
inchi InChI=1S/C19H17O2P.C10H10N2O6.H2O/c20-19-14-8-7-9-16(19)15-22(21,17-10-3-1-4-11-17)18-12-5-2-6-13-18;1-6(2)18-10(13)8-4-3-7(11(14)15)5-9(8)12(16)17;/h1-14,20H,15H2;3-6H,1-2H3;1H2
inchi InChI=1S/C29H29N2O9P/c1-21(2)38-29(26-18-17-23(30(32)33)19-27(26)31(34)35)40(42-37)43-39-28-16-10-9-11-22(28)20-41(36,24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-19,21,37H,20H2,1-2H3
inchi InChI=1S/C19H17O2P.C10H10N2O6.H2O/c20-19-14-8-7-9-16(19)15-22(21,17-10-3-1-4-11-17)18-12-5-2-6-13-18;1-6(2)18-10(13)8-4-3-7(11(14)15)5-9(8)12(16)17;/h1-14,20H,15H2;3-6H,1-2H3;1H2
inchikey QQGDRZPEGUDQCA-UHFFFAOYSA-N
inchikey MPMZKPFTBDDEDU-UHFFFAOYSA-N

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