OC: Reactant + di-isopropylamine -1837.174744
DOI: 10.14469/hpc/4637 Metadata
Created: 2018-08-20 07:10
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 24MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 7KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/4642 | Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1837.174744 |
inchi | InChI=1S/C7H5ClN2O4.C6H15N.C4H9N.C3H4O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;1-2-4-5-3-1;1-2-3-4/h1-3H,4H2;5-7H,1-4H3;5H,1-4H2;2-3H,1H2 |
inchi | InChI=1S/C20H33ClN4O5/c1-6-13-30(33-25(11-7-8-12-25)32-22(15(2)3)16(4)5)31-20(21)18-10-9-17(23(26)27)14-19(18)24(28)29/h6,9-10,13-16,20H,1,7-8,11-12H2,2-5H3/t20-/m1/s1 |
inchi | InChI=1S/C7H5ClN2O4.C6H15N.C4H9N.C3H4O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;1-2-4-5-3-1;1-2-3-4/h1-3H,4H2;5-7H,1-4H3;5H,1-4H2;2-3H,1H2 |
inchikey | FQVYHKIXQRYOTI-HXUWFJFHSA-N |
inchikey | XZZHXHKOMQWHRR-UHFFFAOYSA-N |