Title: | /reaction_profiles/PC6H4CF33 NiBrdppfPC6H4CF33+rad_triplet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29517 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C63H49BrF9FeNiP3 |
Calculation type: | Single point Structure |
Method(s): | UM06 |
Charge / Multiplicity: | 0 3 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -9697.58351753 | Eh |
Energy | Value | Units |
---|---|---|
HF | -9697.5835175 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.0854 | -1.9995 | -2.1069 | 8.5914 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-512.1767 | -510.1261 | -499.9192 | 20.6817 | -19.9209 | -0.8555 |