GENERAL INFO
| Title: | 2_6-diisopropylphenylthioether_S2_NH3_TS_exo_transS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9074 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Biosca, Maria |
| Formula: | C 51 H 69 N 1 O 3 P 1 Pd 1 S 1 |
| Calculation type: | Geometry optimization TS |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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 | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
