GENERAL INFO
| Title: | b_6-OPBE |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13674 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fernández, Víctor |
| Formula: | C22H24FeN5O2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UOPBE |
MOLECULAR INFO
| Charge / Multiplicity: | 2 6 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
