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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
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

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