GENERAL INFO
| Title: | /models_type2/species_Y singlet_tzvp |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/274 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Mariusz, Radon |
| Formula: | C23H17FeN7O2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
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 | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
