GENERAL INFO
| Title: | 20_[vac]_hfip_COH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/120455 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Sciortino, Giuseppe |
| Formula: | C31H31F6IrNO4P |
| Calculation type: | Single point Structure |
| Method(s): | B3LYP AsymmetricIE - 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 | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
