3a-4 in thf with Li ions, amine with PT NHN and extra amine, GS, G = -1297.194873, ==> Def2-TZVPP, G = -1298.715994
DOI: 10.14469/hpc/11529 Metadata
Created: 2022-10-25 10:26
Last modified: 2023-01-31 09:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. G = -1298.731417 @339K
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 3a-4-2(2)-12-3-9-3-3-2-6-3-14-2.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| 3a-4-2(2)-12-3-9-3-3-2-6-3-14-2.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 93MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 9KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11474 | General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1298.715994 |
| Gibbs_Energy | -1298.731417 |
| inchi | InChI=1S/C13H17NO.2C4H8O.CH5N.CH4N.Li/c14-8-13(11-4-2-1-3-5-11)6-12(7-13)9-15-10-12;2*1-2-4-5-3-1;2*1-2;/h1-5H,6-10,14H2;2*1-4H2;2H2,1H3;2H,1H3;/q;;;;-1;+1 |
| inchikey | OTQCALLUQQXRAX-UHFFFAOYSA-N |