Title: | /Ni_dppf_alkyl_solv_opt/NiIdppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_triplet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27031 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C42H37IFeNiP2 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 3 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -5089.56233185 | Eh |
Energy | Value | Units |
---|---|---|
HF | -5089.5623318 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.2451 | 7.1032 | -6.1997 | 9.9710 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-322.4966 | -272.5608 | -298.4167 | -11.3331 | 15.9891 | -3.3500 |