GENERAL INFO
| Title: | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down/B97D3 B97D3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8350 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 31 H 40 Al 1 N 1 O 9 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RB97D3 - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Frozen section
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Butanone |
| Eps= 18.246000 | |
| Eps(inf)= 1.901089 |
