Title: | Lu-opt-benzene-nmr |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215762 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Peñas-Defrutos, Marconi N. |
Formula: | C54H53FeN5 |
Calculation type: | Single point Structure |
Method(s): | RwB97XD - Grimme-D2 |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |