IRC 8PA'-TS to 11PA'
DOI: 10.14469/hpc/283 Metadata
Created: 2016-03-01 14:51
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
IRC calculations from 8PAâ-TS showing two hidden intermediates. DFT protocol # IRC = (reverse, maxpoints=150, recalc=10, calcfc, maxcycle=40, tight,cartesian,lqa,stepsize=15) wb97xd/6-31g(d) integral=grid=ultrafine temperatu re=373.15 scrf=(cpcm,solvent=dichloromethane)
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| IRC.png | 1MB | image/png | figure |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/281 | Figure 9, Figure S18, Figure S19: ROCOP of PA/CHO + IRC |