GENERAL INFO
| Title: | /MECP_Cluster_(O)/MECP_Co-OOH LS_Co-OOH_MECP_Cluster_(O)_ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36155 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Hegner, Franziska Simone |
| Formula: | C10H5CoFeN10O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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 | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
