Title: | /reaction_profiles/PPh3 NiBrdppfPPh3+rad_triplet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29508 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C60H52BrFeNiP3 |
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: | -8686.48266128 | Eh |
Energy | Value | Units |
---|---|---|
HF | -8686.4826613 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.2967 | -5.9856 | 2.1225 | 8.2697 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-420.2178 | -409.2733 | -409.2952 | 5.6933 | -6.2272 | 5.5762 |