GENERAL INFO
| Title: | AFtskcn4attack_scan1561_1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/92675 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C64N4K4 |
| Calculation type: | Geometry optimization TS |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Frozen section
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | C60 |
| Eps= 4.080000 | |
| Eps(inf)= 3.830000 |
