Mitsunobo, 2 using lc-wpbe G=-2249.270898 G=28.4

DOI: 10.14469/hpc/6217 Metadata

Created: 2019-10-09 13:47

Last modified: 2019-10-10 15:54

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/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -2249.270898
inchi InChI=1S/C26H19N2O7P.C3H8O.H2O/c29-26(23-16-15-20(27(30)31)17-24(23)28(32)33)35-36(21-10-3-1-4-11-21,22-12-5-2-6-13-22)18-19-9-7-8-14-25(19)34-36;1-3(2)4;/h1-17H,18H2;3-4H,1-2H3;1H2
inchi InChI=1S/C29H30N2O9P/c1-19(2)37-45-40-29(32)22-16-15-21(30(33)34)17-23(22)31(35)38-44-39-42-27-13-7-5-11-25(27)41(26-12-6-8-14-28(26)43-40)18-20-9-3-4-10-24(20)36-41/h3-17,19,39,41H,18H2,1-2H3
inchi InChI=1S/C26H19N2O7P.C3H8O.H2O/c29-26(23-16-15-20(27(30)31)17-24(23)28(32)33)35-36(21-10-3-1-4-11-21,22-12-5-2-6-13-22)18-19-9-7-8-14-25(19)34-36;1-3(2)4;/h1-17H,18H2;3-4H,1-2H3;1H2
inchikey VSROQQFEAFIRLH-UHFFFAOYSA-N
inchikey NZTOYWLKGDVMAG-UHFFFAOYSA-N

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