Title: | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down2/B97d3/Scan4_FAIL |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8352 |
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 Minimum |
Method(s): | - Grimme-D3(BJ) |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Butanone |
Eps= 18.246000 | |
Eps(inf)= 1.901089 |