GENERAL INFO
| Title: | _2constrained_Optimization |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1848 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Serapian, Stefano |
| Formula: | C 31 H 23 N 2 O 42 P 1 Sn 1 W 11 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RPBE1PBE - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -4 1 |
Frozen section
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
