GENERAL INFO
| Title: | Mn-12-OOHd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193616 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C 30 H 25 Mn 2 N 6 O 5 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 3 7 |
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 |
