Addn/elim alternative to frag, TS1: addition to NCO, full system CF2 G=-2616.138859 ΔG=17.5 ΔΔG + 2.2
DOI: 10.14469/hpc/6272 Metadata
Created: 2019-11-06 06:45
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 | 34MB | 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 | -2616.138859 |
| inchi | InChI=1S/C16H18F2NO9.C8H7NO.2C4H8O.Na/c1-7(20)24-6-10-11(25-8(2)21)16(17,18)14(26-10)19-5-9-12(22)27-15(3,4)28-13(9)23;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h5,10-11,14H,6H2,1-4H3;1-5H,6H2;2*1-4H2;/t10-,11-,14-;;;;/m1..../s1 |
| inchikey | HUMDBHVKNLYLBE-MGPOPLEESA-N |