Catalytic Mitsunobo, 3 => 4 TS , ΔG = -2250.774720 ΔΔG = 36.8
DOI: 10.14469/hpc/6187 Metadata
Created: 2019-09-30 07:30
Last modified: 2019-10-03 10:58
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 116MB | 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/6186 | Catalytic Mitsunobo |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2250.774720 |
| inchi | InChI=1S/C19H17O2P.C7H3N2O6.C3H7.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;10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15;1-3-2;/h1-14,20H,15H2;1-3H;3H,1-2H3;1H2 |
| inchikey | CKDQIRBHYYPPRN-UHFFFAOYSA-N |