GENERAL INFO
| Title: | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O/Frozen3/Opt_FAIL |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8346 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 31 H 40 Al 1 N 1 O 9 |
| Calculation type: | Single point Structure |
| Method(s): | - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Butanone |
| Eps= 18.246000 | |
| Eps(inf)= 1.901089 |
