Title: | /Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_OpenShellSinglet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27144 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C74H61BrFe2NiP4 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -10833.0640357 | Eh |
Energy | Value | Units |
---|---|---|
HF | -10833.0640357 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.2345 | -2.7195 | 0.1156 | 4.2274 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-527.4771 | -522.6360 | -517.2435 | 18.9864 | 4.1805 | 5.6826 |