GENERAL INFO
| Title: | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_5 Scan_2_5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/7979 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 4 H 6 O 4 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RwB97XD - Grimme-D2 |
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 |
