GENERAL INFO
| Title: | K-Br-C4-3THF-TS2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8807 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Ni, Shaofei |
| Formula: | C 60 H 74 B 1 Br 1 Cu 1 O 7 P 2 K 1 |
| Calculation type: | Single point Structure |
| Method(s): | - Grimme-D2 |
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 | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
