Addn/elim alternative to frag, TS2: addition to carbonyl, full system CF2 G = -2616.129276 ΔG = 23.5 ΔΔG = 1.7
DOI: 10.14469/hpc/6283 Metadata
Created: 2019-11-09 12:08
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 | 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 | -2616.129276 |
| inchi | InChI=1S/C24H25F2N2O10.2C4H8O.Na/c1-13(29)34-12-17-18(35-14(2)30)24(25,26)21(36-17)28(22(33)27-10-15-8-6-5-7-9-15)11-16-19(31)37-23(3,4)38-20(16)32;2*1-2-4-5-3-1;/h5-9,11,17-18,21H,10,12H2,1-4H3;2*1-4H2;/t17-,18-,21-;;;/m1.../s1 |
| inchikey | YHCUPCRUVWBKDM-HTYAIOTESA-N |