OC: Reactant, converted to carbene + HCl, the latter on prolinol -1544.837783 => -1544.839661
DOI: 10.14469/hpc/4634 Metadata
Created: 2018-08-18 10:06
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1544.839661 |
inchi | InChI=1S/C7H4N2O4.C4H10N.C3H4O.Cl/c10-8(11)6-2-1-5-4-13-9(12)7(5)3-6;1-2-4-5-3-1;1-2-3-4;/h1-4H;1-5H2;2-3H,1H2; |
inchi | InChI=1S/C14H18ClN3O5/c1-2-7-22-26-18(25-15)6-5-13(9-18)24-23-16(19)12-4-3-11-10-21-17(20)14(11)8-12/h2-4,7-8,10,13H,1,5-6,9H2/t13-/m1/s1 |
inchi | InChI=1S/C7H5N2O4.C4H10N.C3H4O.Cl/c10-8(11)6-2-1-5-4-13-9(12)7(5)3-6;1-2-4-5-3-1;1-2-3-4;/h1-4,6H;1-5H2;2-3H,1H2; |
inchikey | SDSFMBBDDKOMSC-CYBMUJFWSA-N |
inchikey | GFJWRLAECWQJCJ-UHFFFAOYSA-N |
inchikey | UCIAZJAAAVWLDE-UHFFFAOYSA-N |