Addn/elim alternative to frag TS3, C-O cleavage full system Def2-TZVPP G=-2459.675025 DG = 23.1
DOI: 10.14469/hpc/6336 Metadata
Created: 2019-11-21 14:04
Last modified: 2022-08-22 17:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 184MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 11KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6268 | Calculations for Pyrimidine nucleoside syntheses by late-stage base heterocyclization reactions. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2459.675025 |
| inchi | InChI=1S/C25H29N2O10.2C4H8O.Na/c1-14(28)33-13-17-18-19(36-25(4,5)35-18)21(34-17)27-12-16(22(30)37-24(2,3)32)20(29)26(23(27)31)11-15-9-7-6-8-10-15;2*1-2-4-5-3-1;/h6-10,12,17-19,21H,11,13H2,1-5H3;2*1-4H2;/q-1;;;+1/t17-,18-,19-,21-;;;/m1.../s1 |
| inchikey | CZXXJHKNCYXUIV-OHBRODKUSA-N |