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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
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 |