GENERAL INFO
| Title: | //tpssh_molsimps Fe_31a_13//tpssh_molsimps/Fe_31a_13 VAC//tpssh_molsimps/Fe_31a_13/VAC HS Fe_31a_13_VAC_HS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197167 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H20FeN6O3 |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
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 |
