Wilkinson catalyst dimer, C2v, G = -2513.241765 (-1,679.3760665)
DOI: 10.14469/hpc/13599 Metadata
Created: 2024-01-12 08:11
Last modified: 2024-01-12 09:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
FEMWUQ.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
FEMWUQ.log | 968KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Rawbinaryarray.baf | 25MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -2513.241765 |
inchi | InChI=1S/2ClH.4H3P.2Rh/h2*1H;4*1H3;;/q;;;;;;;-2/p+2 |
inchi | InChI=1S/2ClH.4H3P.2Rh/h2*1H;4*1H3;;/q;;;;;;2*-2/p+4 |
inchi | InChI=1S/2ClH.4H3P.2Rh/h2*1H;4*1H3;;/q;;;;;;;-2/p+2 |
inchikey | DWMGVJZJLCZHIT-UHFFFAOYSA-R |
inchikey | WAOKXAOPFHRWJN-UHFFFAOYSA-P |