GENERAL INFO
| Title: | /Nidppf_OATS TS-A-B+_2pyCl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199721 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C39H32ClFeNNiP2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
