GENERAL INFO
| Title: | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Dioxane_373K T1_H2SiPh2_Mech3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9567 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fianchini, Mauro |
| Formula: | C22H25OPSi |
| Calculation type: | Geometry optimization TS |
| Method(s): | RM062X - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.079130 | |
| Eps(inf)= 1.922800 |
