Addn/elim alternative to frag TS3 => Product Def2-TZVPP G = -2459.739883
DOI: 10.14469/hpc/6555 Metadata
Created: 2019-12-26 20:36
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 184MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | 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 | -2459.739883 |
| inchi | InChI=1S/C22H23N2O9.2C4H8O.C3H6O.Na/c1-12(25)30-11-15-16-17(33-22(2,3)32-16)19(31-15)24-10-14(20(27)28)18(26)23(21(24)29)9-13-7-5-4-6-8-13;2*1-2-4-5-3-1;1-3(2)4;/h4-8,10,15-17,19H,9,11H2,1-3H3;2*1-4H2;1-2H3;/q-1;;;;+1/t15-,16-,17-,19-;;;;/m1..../s1 |
| inchikey | AGDZRTAIVADMKF-NLRRQBPKSA-N |