PhI Def2-TZVPPD, SCRF=DCM C2v G = -529.375170
DOI: 10.14469/hpc/7619 Metadata
Created: 2020-12-06 17:41
Last modified: 2020-12-07 14:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Energies of PhO + CC + PhI = -306.778361 -75.879884 -529.375170 = -912.033415
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 255KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/7616 | Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2. |
Associated DOIs
Current dataset ... | DOI | Description |
---|---|---|
References | 10.14469/hpc/7599 | PhO |
References | 10.14469/hpc/7618 | CC |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -529.375170 |
inchi | InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H |
inchikey | SNHMUERNLJLMHN-UHFFFAOYSA-N |