Title: | /Ni_dppf_alkyl/Ni_Br_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_oss |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27107 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C76H65BrFe2NiP4 |
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: | -10911.7578848 | Eh |
Energy | Value | Units |
---|---|---|
HF | -10911.7578848 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0792 | -5.7023 | -4.6947 | 7.3867 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-522.0714 | -564.0542 | -534.6027 | 5.4427 | -1.4636 | -15.0623 |