rz after MM. New conformation of (ala)6 zwitterionic form G = -1559.934931
DOI: 10.14469/hpc/7726 Metadata
Created: 2020-12-28 08:53
Last modified: 2020-12-29 15:27
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 | 8KB | application/xml | Optimised geometry |
wavefunction.wfn | 2MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1559.934931 |
inchi | InChI=1S/C18H32N6O7/c1-7(19)13(25)20-8(2)14(26)21-9(3)15(27)22-10(4)16(28)23-11(5)17(29)24-12(6)18(30)31/h7-12H,1-6,19H3,(H,20,25)(H,21,26)(H,22,27)(H,23,28)(H,24,29)/t7-,8-,9-,10-,11-,12-/m0/s1 |
inchikey | KBQNXEVTWLGBOV-ZNSCXOEOSA-N |