Addn/elim alternative to frag, TS2: addition to carbonyl, full system G=-2457.033715 ΔG = 21.8 (rds)
DOI: 10.14469/hpc/6259 Metadata
Created: 2019-11-01 10:53
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 | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 35MB | 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 | -2457.033715 |
| inchi | InChI=1S/C25H29N2O10.2C4H8O.Na/c1-14(28)32-13-17-18-19(35-24(2,3)34-18)20(33-17)27(23(31)26-11-15-9-7-6-8-10-15)12-16-21(29)36-25(4,5)37-22(16)30;2*1-2-4-5-3-1;/h6-10,12,17-20H,11,13H2,1-5H3;2*1-4H2;/t17-,18-,19-,20-;;;/m1.../s1 |
| inchikey | SBKNWJHBRNUBNE-QFNVKMGQSA-N |