HAQLET dimer = (monomer = -2019.94257648 = -4,039.88515296) G = -4039.623480
DOI: 10.14469/hpc/8200 Metadata
Created: 2021-05-12 07:29
Last modified: 2021-05-13 17:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 35MB | 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/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -4039.623480 |
inchi | InChI=1S/2C9H10BN6.2Fe.N2/c2*1-4-14(7-11-1)10(15-5-2-12-8-15)16-6-3-13-9-16;;;1-2/h2*1-6,10-13H;;;/q;;2*+1;-2 |
inchi | InChI=1S/2C9H13BN6.2Fe.N2/c2*1-4-14(7-11-1)10(15-5-2-12-8-15)16-6-3-13-9-16;;;1-2/h2*1-13H;;;/q;;2*+1;-2 |
inchikey | XZIAPAOJSQXZQV-UHFFFAOYSA-N |
inchikey | JICBJBJDVXGALX-UHFFFAOYSA-N |
inchikey | XZIAPAOJSQXZQV-UHFFFAOYSA-N |